N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine

C15H21ClN2O2 — CID 64733850

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)CC(NCc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-5-11(2)7-13(6-10)17-9-12-3-4-14(18(19)20)8-15(12)16/h3-4,8,10-11,13,17H,5-7,9H2,1-2H3
InChIKeyYPPGPARLCLXBPF-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.16
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine

N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine (PubChem CID 64733850) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
PubChem CID64733850
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
SMILESCC1CC(C)CC(NCc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-5-11(2)7-13(6-10)17-9-12-3-4-14(18(19)20)8-15(12)16/h3-4,8,10-11,13,17H,5-7,9H2,1-2H3
InChIKeyYPPGPARLCLXBPF-UHFFFAOYSA-N
XLogP4.16
TPSA55.17 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 ≤ 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'}

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Related Compounds

N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
CID 80713830
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115732712
2-chloro-N-(3,5-dimethylcyclohexyl)-4-nitrobenzamide
CID 64723347
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83021576
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994852

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine (CID 64733850) is N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine is CC1CC(C)CC(NCc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine?
The InChIKey is YPPGPARLCLXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-5-11(2)7-13(6-10)17-9-12-3-4-14(18(19)20)8-15(12)16/h3-4,8,10-11,13,17H,5-7,9H2,1-2H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine?
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine has a molecular weight of 296.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).