2-(heptan-2-ylamino)-2-methylpropyl 3-nitrobenzoate (Q82020702)

chemical compound

2-[(Heptan-2-yl)amino]-2-methylpropyl 3-nitrobenzoate

Language	Label	Description	Also known as
English	2-(heptan-2-ylamino)-2-methylpropyl 3-nitrobenzoate	chemical compound	2-[(Heptan-2-yl)amino]-2-methylpropyl 3-nitrobenzoate

Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

336.20490737599994 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₈H₂₈N₂O₄

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCC(C)NC(C)(C)COC(=O)c1cccc([N+](=O)[O-])c1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C18H28N2O4/c1-5-6-7-9-14(2)19-18(3,4)13-24-17(21)15-10-8-11-16(12-15)20(22)23/h8,10-12,14,19H,5-7,9,13H2,1-4H3

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InChIKey

VMWNXXADTRFVNE-UHFFFAOYSA-N

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CAS Registry Number

6625-13-4

reason for deprecated rank

cannot be confirmed by other sources

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74350-54-2

reason for deprecated rank

deprecated identifier value

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1 reference

26 December 2021

1 reference

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DSSTOX compound identifier

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2-(heptan-2-ylamino)-2-methylpropyl 3-nitrobenzoate (Q82020702)

Statements

Identifiers

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2-(heptan-2-ylamino)-2-methylpropyl 3-nitrobenzoate (Q82020702)

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