3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide

C14H18BrClN2O — CID 119753669

IUPAC3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H18BrClN2O/c15-11-5-4-10(13(16)7-11)8-18-14(19)9-2-1-3-12(17)6-9/h4-5,7,9,12H,1-3,6,8,17H2,(H,18,19)
InChIKeyCRVTTYFEMQOYHF-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.24
Rot. Bonds3

About 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide

3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 119753669) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID119753669
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C14H18BrClN2O/c15-11-5-4-10(13(16)7-11)8-18-14(19)9-2-1-3-12(17)6-9/h4-5,7,9,12H,1-3,6,8,17H2,(H,18,19)
InChIKeyCRVTTYFEMQOYHF-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
3-amino-N-[(4-bromo-2-methylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119780965
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
3-amino-N-[(2-chlorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119673508
N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115598225
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119731570
3-amino-N-[(2-ethylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119798267
cis-(1R,3S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 133268532
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877
3-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119762950
3-amino-N-[(2-methoxy-4-methylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119808680

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide (CID 119753669) is 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide is NC1CCCC(C(=O)NCc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CRVTTYFEMQOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c15-11-5-4-10(13(16)7-11)8-18-14(19)9-2-1-3-12(17)6-9/h4-5,7,9,12H,1-3,6,8,17H2,(H,18,19).
What are the key properties of 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide?
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 345.67 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119753669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).