1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine

C17H28N2OS — CID 107453357

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine
SMILESCOc1cccc(C(C(C)N)N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C17H28N2OS/c1-13(18)16(14-6-5-7-15(12-14)20-4)19-9-8-17(2,3)21-11-10-19/h5-7,12-13,16H,8-11,18H2,1-4H3
InChIKeyIIVMCZZKTVSOSI-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.30
Rot. Bonds4

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine (PubChem CID 107453357) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine
PubChem CID107453357
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine
SMILESCOc1cccc(C(C(C)N)N2CCSC(C)(C)CC2)c1
InChIInChI=1S/C17H28N2OS/c1-13(18)16(14-6-5-7-15(12-14)20-4)19-9-8-17(2,3)21-11-10-19/h5-7,12-13,16H,8-11,18H2,1-4H3
InChIKeyIIVMCZZKTVSOSI-UHFFFAOYSA-N
XLogP3.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine 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

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine
CID 107453465
4-[2-amino-1-(3-methoxyphenyl)propyl]-1-methylpiperazin-2-one
CID 64680055
1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine
CID 107453294
1-[2-amino-1-(3-methoxyphenyl)propyl]-4-methylpiperidin-3-ol
CID 102956038
1-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-2-amine
CID 62937541
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
1-(3-bromophenyl)-1-(4,4-dimethylazepan-1-yl)propan-2-amine
CID 65283859
(3-methoxyphenyl)-piperazin-1-ylmethanamine
CID 116939833
2-(2,2-dimethylpyrrolidin-1-yl)-1-(3-methoxyphenyl)ethanamine
CID 55161156
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine (CID 107453357) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine is COc1cccc(C(C(C)N)N2CCSC(C)(C)CC2)c1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine?
The InChIKey is IIVMCZZKTVSOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(18)16(14-6-5-7-15(12-14)20-4)19-9-8-17(2,3)21-11-10-19/h5-7,12-13,16H,8-11,18H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine has a molecular weight of 308.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(3-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 107453357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).