4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide

C15H21N3O3 — CID 79519883

IUPAC4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c16-9-11-4-6-13(7-5-11)15(19)17-10-12-2-1-3-14(8-12)18(20)21/h1-3,8,11,13H,4-7,9-10,16H2,(H,17,19)
InChIKeyNTTSJWLEXAZOLC-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.98
Rot. Bonds5

About 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 79519883) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID79519883
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c16-9-11-4-6-13(7-5-11)15(19)17-10-12-2-1-3-14(8-12)18(20)21/h1-3,8,11,13H,4-7,9-10,16H2,(H,17,19)
InChIKeyNTTSJWLEXAZOLC-UHFFFAOYSA-N
XLogP1.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 64824627
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
tert-butyl N-[[3-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]phenyl]methyl]carbamate
CID 56634004
N-[(3-nitrophenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892967
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
4-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63715680
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide (CID 79519883) is 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is NTTSJWLEXAZOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-9-11-4-6-13(7-5-11)15(19)17-10-12-2-1-3-14(8-12)18(20)21/h1-3,8,11,13H,4-7,9-10,16H2,(H,17,19).
What are the key properties of 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 79519883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).