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

C15H21ClN2O2 — CID 61448511

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N(C)Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-11-4-3-5-13(8-11)17(2)10-12-9-14(18(19)20)6-7-15(12)16/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyBZEGIQAKJGWGSW-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.26
Rot. Bonds4

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

N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine (PubChem CID 61448511) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
PubChem CID61448511
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
SMILESCC1CCCC(N(C)Cc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-11-4-3-5-13(8-11)17(2)10-12-9-14(18(19)20)6-7-15(12)16/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyBZEGIQAKJGWGSW-UHFFFAOYSA-N
XLogP4.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
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]-N-ethylcyclopentanamine
CID 43541101
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 55248936
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994852
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
N-[(2-chloro-5-nitrophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 62086414

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine (CID 61448511) is N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine is CC1CCCC(N(C)Cc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine?
The InChIKey is BZEGIQAKJGWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-4-3-5-13(8-11)17(2)10-12-9-14(18(19)20)6-7-15(12)16/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine has a molecular weight of 296.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 61448511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).