N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine

C14H19ClN2O2 — CID 62102230

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O2/c1-10-4-2-3-5-13(10)16-9-11-6-7-12(15)8-14(11)17(18)19/h6-8,10,13,16H,2-5,9H2,1H3
InChIKeyKFVSEKAVZDWXKS-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.92
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine

N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine (PubChem CID 62102230) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
PubChem CID62102230
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O2/c1-10-4-2-3-5-13(10)16-9-11-6-7-12(15)8-14(11)17(18)19/h6-8,10,13,16H,2-5,9H2,1H3
InChIKeyKFVSEKAVZDWXKS-UHFFFAOYSA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.92
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

N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 114749969
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
4-chloro-2-[[(2-methylcyclopentyl)amino]methyl]phenol
CID 63278120
2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
CID 112570226
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629409

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine (CID 62102230) is N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine is CC1CCCCC1NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The InChIKey is KFVSEKAVZDWXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-4-2-3-5-13(10)16-9-11-6-7-12(15)8-14(11)17(18)19/h6-8,10,13,16H,2-5,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine has a molecular weight of 282.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 62102230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).