2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C15H22BrClN2S — CID 107454098

IUPAC2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(Cl)cc2Br)CCS1
InChIInChI=1S/C15H22BrClN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(17)9-13(12)16/h3-4,9,14H,5-8,10,18H2,1-2H3
InChIKeyLGZKBHPYCLUROC-UHFFFAOYSA-N
MW377.78 g/mol
LogP4.32
Rot. Bonds3

About 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107454098) has the molecular formula C15H22BrClN2S and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107454098
Molecular FormulaC15H22BrClN2S
Molecular Weight377.78 g/mol
Exact Mass376.04
IUPAC Name2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(C(CN)c2ccc(Cl)cc2Br)CCS1
InChIInChI=1S/C15H22BrClN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(17)9-13(12)16/h3-4,9,14H,5-8,10,18H2,1-2H3
InChIKeyLGZKBHPYCLUROC-UHFFFAOYSA-N
XLogP4.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine 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-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(2-bromo-4-chlorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanamine
CID 107391346
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 107454005
2-(2-bromo-4-methoxyphenyl)-2-piperidin-1-ylethanamine
CID 112748975
2-(2,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanamine
CID 55157458
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
CID 107453958

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107454098) is 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(C(CN)c2ccc(Cl)cc2Br)CCS1.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is LGZKBHPYCLUROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2S/c1-15(2)5-6-19(7-8-20-15)14(10-18)12-4-3-11(17)9-13(12)16/h3-4,9,14H,5-8,10,18H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 377.78 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107454098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).