[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine

C15H21ClN2O2 — CID 65393422

IUPAC[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
SMILESCC1CCCC(CN)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21ClN2O2/c1-11-3-2-6-15(8-11,10-17)9-12-4-5-13(16)7-14(12)18(19)20/h4-5,7,11H,2-3,6,8-10,17H2,1H3
InChIKeyMXHMZEYCWLOSJT-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.95
Rot. Bonds4

About [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine

[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine (PubChem CID 65393422) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
PubChem CID65393422
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
SMILESCC1CCCC(CN)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21ClN2O2/c1-11-3-2-6-15(8-11,10-17)9-12-4-5-13(16)7-14(12)18(19)20/h4-5,7,11H,2-3,6,8-10,17H2,1H3
InChIKeyMXHMZEYCWLOSJT-UHFFFAOYSA-N
XLogP3.95
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.95
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'}

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Related Compounds

1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
2-[(4-chloro-2-nitrophenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65020282
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
[1-[(2-bromophenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65394458
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413296
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724
[1-[(2-methoxyphenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65393215
[1-[(2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 65391894
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
[1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentyl]methanamine
CID 65401068

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine?
The IUPAC name of [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine (CID 65393422) is [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine.
What is the SMILES notation for [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine?
The canonical SMILES for [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine is CC1CCCC(CN)(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine?
The InChIKey is MXHMZEYCWLOSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-3-2-6-15(8-11,10-17)9-12-4-5-13(16)7-14(12)18(19)20/h4-5,7,11H,2-3,6,8-10,17H2,1H3.
What are the key properties of [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine?
[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine has a molecular weight of 296.80 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine is sourced from PubChem (CID 65393422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).