1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide

C15H21N3O3 — CID 115912642

IUPAC1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2(CN)CCCCC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-5-6-13(18(20)21)12(9-11)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19)
InChIKeyDWZSGWGWFOYDQS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.75
Rot. Bonds4

About 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide

1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 115912642) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID115912642
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2(CN)CCCCC2)c1
InChIInChI=1S/C15H21N3O3/c1-11-5-6-13(18(20)21)12(9-11)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19)
InChIKeyDWZSGWGWFOYDQS-UHFFFAOYSA-N
XLogP2.75
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.75
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

1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclobutane-1-carboxamide
CID 82756642
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 107744548
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 88600402
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide (CID 115912642) is 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C2(CN)CCCCC2)c1.
What is the InChIKey of 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is DWZSGWGWFOYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-6-13(18(20)21)12(9-11)17-14(19)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19).
What are the key properties of 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide?
1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115912642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).