N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride

C21H27ClN2O2 — CID 12915162

IUPACN-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1CC(NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H26N2O2.ClH/c24-23(25)21-14-8-7-13-19(21)15-20(18-11-5-2-6-12-18)22-16-17-9-3-1-4-10-17;/h2,5-8,11-14,17,20,22H,1,3-4,9-10,15-16H2;1H
InChIKeyWUEPEYRAIWQSFG-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.47
Rot. Bonds7

About N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride

N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride (PubChem CID 12915162) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
PubChem CID12915162
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1CC(NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H26N2O2.ClH/c24-23(25)21-14-8-7-13-19(21)15-20(18-11-5-2-6-12-18)22-16-17-9-3-1-4-10-17;/h2,5-8,11-14,17,20,22H,1,3-4,9-10,15-16H2;1H
InChIKeyWUEPEYRAIWQSFG-UHFFFAOYSA-N
XLogP5.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.47
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-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-cyclohexyl-N-ethyl-3-(2-nitrophenyl)propan-2-amine
CID 61064433
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
CID 114458957
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
1-(2-chloro-4-cyclohexylbutyl)-2-nitrobenzene
CID 63519722
4-cyclohexyl-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61080065
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride?
The IUPAC name of N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride (CID 12915162) is N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride?
The canonical SMILES for N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride is Cl.O=[N+]([O-])c1ccccc1CC(NCC1CCCCC1)c1ccccc1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride?
The InChIKey is WUEPEYRAIWQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c24-23(25)21-14-8-7-13-19(21)15-20(18-11-5-2-6-12-18)22-16-17-9-3-1-4-10-17;/h2,5-8,11-14,17,20,22H,1,3-4,9-10,15-16H2;1H.
What are the key properties of N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride?
N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride has a molecular weight of 374.91 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 12915162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).