2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine

C17H28N2S — CID 62412057

IUPAC2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
SMILESCC(C)CNCC(c1ccccc1)N1CCCSCC1
InChIInChI=1S/C17H28N2S/c1-15(2)13-18-14-17(16-7-4-3-5-8-16)19-9-6-11-20-12-10-19/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyIVJQVCRSDUPZKK-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.41
Rot. Bonds6

About 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine

2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine (PubChem CID 62412057) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
PubChem CID62412057
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
SMILESCC(C)CNCC(c1ccccc1)N1CCCSCC1
InChIInChI=1S/C17H28N2S/c1-15(2)13-18-14-17(16-7-4-3-5-8-16)19-9-6-11-20-12-10-19/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyIVJQVCRSDUPZKK-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
CID 62412047
2-methyl-N-(2-phenyl-2-thiomorpholin-4-ylethyl)propan-2-amine
CID 62417521
N-(2-phenyl-2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43202060
N-ethyl-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 43180882
2-methyl-N-[2-(3-methylpyrrolidin-1-yl)-2-phenylethyl]propan-1-amine
CID 62428755
N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]thiomorpholine-4-carboxamide
CID 126432703
3,3-dimethyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butan-1-amine
CID 60694080
1-(3-methyl-1-phenylbutyl)piperidine
CID 3056530
1-[(1S)-3-methyl-1-phenylbutyl]piperidine
CID 92967702
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylpropan-1-amine
CID 83380875
N-[1-(1-methylcyclopropyl)ethyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 43363202
N-[2-(4,4-dimethylpiperidin-1-yl)-2-phenylethyl]propan-1-amine
CID 62930999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine (CID 62412057) is 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine is CC(C)CNCC(c1ccccc1)N1CCCSCC1.
What is the InChIKey of 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
The InChIKey is IVJQVCRSDUPZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-15(2)13-18-14-17(16-7-4-3-5-8-16)19-9-6-11-20-12-10-19/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3.
What are the key properties of 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine?
2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine has a molecular weight of 292.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 62412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).