N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine

C15H21ClN2O2 — CID 78971596

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-2-4-12(5-3-11)9-17-10-13-6-7-14(16)15(8-13)18(19)20/h6-8,11-12,17H,2-5,9-10H2,1H3
InChIKeyFWDNLOCKVQMBSW-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.16
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine

N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine (PubChem CID 78971596) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
PubChem CID78971596
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-2-4-12(5-3-11)9-17-10-13-6-7-14(16)15(8-13)18(19)20/h6-8,11-12,17H,2-5,9-10H2,1H3
InChIKeyFWDNLOCKVQMBSW-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976
N-[(4-bromo-3-chlorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114076532
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine (CID 78971596) is N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine is CC1CCC(CNCc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
The InChIKey is FWDNLOCKVQMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-2-4-12(5-3-11)9-17-10-13-6-7-14(16)15(8-13)18(19)20/h6-8,11-12,17H,2-5,9-10H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine has a molecular weight of 296.80 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 78971596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).