N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine

C17H25BrClN — CID 104988660

IUPACN-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C17H25BrClN/c1-4-20-17(13-5-6-15(18)16(19)10-13)14-8-11(2)7-12(3)9-14/h5-6,10-12,14,17,20H,4,7-9H2,1-3H3
InChIKeyWWUKJTKJIKJTIO-UHFFFAOYSA-N
MW358.75 g/mol
LogP5.83
Rot. Bonds4

About N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine

N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 104988660) has the molecular formula C17H25BrClN and a molecular weight of 358.75 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
PubChem CID104988660
Molecular FormulaC17H25BrClN
Molecular Weight358.75 g/mol
Exact Mass357.09
IUPAC NameN-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)C1CC(C)CC(C)C1
InChIInChI=1S/C17H25BrClN/c1-4-20-17(13-5-6-15(18)16(19)10-13)14-8-11(2)7-12(3)9-14/h5-6,10-12,14,17,20H,4,7-9H2,1-3H3
InChIKeyWWUKJTKJIKJTIO-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.75
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
CID 64730507
N-[(3,5-dimethylcyclohexyl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 64730112
N-[(3-bromo-4-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989016
N-[(3,5-dimethylcyclohexyl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 106755408
N-[(3,5-dimethylcyclohexyl)-pyridin-4-ylmethyl]ethanamine
CID 64728497
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
N-[(3,5-dimethylcyclohexyl)-(2,6-dimethyl-4-pyridinyl)methyl]ethanamine
CID 107503952
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 113337193
N-[(5-chloro-2-methylphenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine
CID 104989036
N-[(3-bromo-4-chlorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 115567623
1-(4-bromo-3-chlorophenyl)-N-ethylbutan-1-amine
CID 114981903
N-[(3,5-dimethylcyclohexyl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923487

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine (CID 104988660) is N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1)C1CC(C)CC(C)C1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is WWUKJTKJIKJTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN/c1-4-20-17(13-5-6-15(18)16(19)10-13)14-8-11(2)7-12(3)9-14/h5-6,10-12,14,17,20H,4,7-9H2,1-3H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine?
N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 358.75 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)-(3,5-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 104988660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).