(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine

C17H26BrNO2 — CID 81390961

IUPAC(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
SMILESCOc1cc(CN[C@@H](C)C2CCCCC2)cc(Br)c1OC
InChIInChI=1S/C17H26BrNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h9-10,12,14,19H,4-8,11H2,1-3H3/t12-/m0/s1
InChIKeyVQEUAYODQOZZFR-LBPRGKRZSA-N
MW356.30 g/mol
LogP4.52
Rot. Bonds6

About (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine

(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine (PubChem CID 81390961) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
PubChem CID81390961
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
SMILESCOc1cc(CN[C@@H](C)C2CCCCC2)cc(Br)c1OC
InChIInChI=1S/C17H26BrNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h9-10,12,14,19H,4-8,11H2,1-3H3/t12-/m0/s1
InChIKeyVQEUAYODQOZZFR-LBPRGKRZSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
(1S)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-cycloheptylethanamine
CID 81391440
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]-2-methoxyphenol
CID 81391316
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
(1R)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81395158
1,1-dicyclopropyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43768522
(1S)-1-cyclopentyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 81385952
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine?
The IUPAC name of (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine (CID 81390961) is (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine.
What is the SMILES notation for (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine?
The canonical SMILES for (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine is COc1cc(CN[C@@H](C)C2CCCCC2)cc(Br)c1OC.
What is the InChIKey of (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine?
The InChIKey is VQEUAYODQOZZFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h9-10,12,14,19H,4-8,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine?
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine has a molecular weight of 356.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine is sourced from PubChem (CID 81390961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).