3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine

C18H30N2S — CID 107459390

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
SMILESCNC(CCN1CCSC(C)(C)CC1)c1ccc(C)cc1
InChIInChI=1S/C18H30N2S/c1-15-5-7-16(8-6-15)17(19-4)9-11-20-12-10-18(2,3)21-14-13-20/h5-8,17,19H,9-14H2,1-4H3
InChIKeySAKDDPPVFTYQAH-UHFFFAOYSA-N
MW306.52 g/mol
LogP3.86
Rot. Bonds5

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine (PubChem CID 107459390) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
PubChem CID107459390
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
SMILESCNC(CCN1CCSC(C)(C)CC1)c1ccc(C)cc1
InChIInChI=1S/C18H30N2S/c1-15-5-7-16(8-6-15)17(19-4)9-11-20-12-10-18(2,3)21-14-13-20/h5-8,17,19H,9-14H2,1-4H3
InChIKeySAKDDPPVFTYQAH-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine (CID 107459390) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine is CNC(CCN1CCSC(C)(C)CC1)c1ccc(C)cc1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The InChIKey is SAKDDPPVFTYQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-15-5-7-16(8-6-15)17(19-4)9-11-20-12-10-18(2,3)21-14-13-20/h5-8,17,19H,9-14H2,1-4H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine has a molecular weight of 306.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 107459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).