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

C15H21ClN2O2 — CID 63994852

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)C(C)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-3-6-15(11(2)7-10)17-9-12-8-13(18(19)20)4-5-14(12)16/h4-5,8,10-11,15,17H,3,6-7,9H2,1-2H3
InChIKeyJUYGTUHZGVZHSF-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.16
Rot. Bonds4

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

N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine (PubChem CID 63994852) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
PubChem CID63994852
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)C(C)C1
InChIInChI=1S/C15H21ClN2O2/c1-10-3-6-15(11(2)7-10)17-9-12-8-13(18(19)20)4-5-14(12)16/h4-5,8,10-11,15,17H,3,6-7,9H2,1-2H3
InChIKeyJUYGTUHZGVZHSF-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-5-nitrophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 62086414
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
CID 115614594
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine (CID 63994852) is N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine is CC1CCC(NCc2cc([N+](=O)[O-])ccc2Cl)C(C)C1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine?
The InChIKey is JUYGTUHZGVZHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-3-6-15(11(2)7-10)17-9-12-8-13(18(19)20)4-5-14(12)16/h4-5,8,10-11,15,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-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-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 63994852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).