2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine

C18H30N2S — CID 107454286

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(CN)N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C18H30N2S/c1-14(2)15-5-7-16(8-6-15)17(13-19)20-10-9-18(3,4)21-12-11-20/h5-8,14,17H,9-13,19H2,1-4H3
InChIKeyCCTBWIDFYGFCOR-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.03
Rot. Bonds4

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine (PubChem CID 107454286) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
PubChem CID107454286
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(CN)N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C18H30N2S/c1-14(2)15-5-7-16(8-6-15)17(13-19)20-10-9-18(3,4)21-12-11-20/h5-8,14,17H,9-13,19H2,1-4H3
InChIKeyCCTBWIDFYGFCOR-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
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-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454098
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
CID 107453958
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-phenylpropanenitrile
CID 107455022
2-(3,5-difluorophenyl)-2-(2,2-dimethylthiomorpholin-4-yl)ethanamine
CID 106528783

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine (CID 107454286) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(CN)N2CCSC(C)(C)CC2)cc1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is CCTBWIDFYGFCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-14(2)15-5-7-16(8-6-15)17(13-19)20-10-9-18(3,4)21-12-11-20/h5-8,14,17H,9-13,19H2,1-4H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 306.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 107454286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).