3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine

C11H24N2S — CID 65233118

IUPAC3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
SMILESCC(C)C(CN)CN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-9,12H2,1-2H3
InChIKeySFSMJQQGGMUPMC-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.66
Rot. Bonds4

About 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine

3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine (PubChem CID 65233118) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
PubChem CID65233118
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
SMILESCC(C)C(CN)CN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-9,12H2,1-2H3
InChIKeySFSMJQQGGMUPMC-UHFFFAOYSA-N
XLogP1.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]butan-1-amine
CID 65227933
1-[2-(aminomethyl)-3-methylbutyl]-N,N-dimethylpiperidin-4-amine
CID 65227991
(2S)-3-methyl-1-thiomorpholin-4-ylbutan-2-amine
CID 28787625
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-methylbutan-1-amine
CID 65227874
3-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 65233064
3-methyl-4-thiomorpholin-4-ylbutan-1-amine
CID 80544101
1-(propan-2-ylamino)-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419499
2-[(4-ethylpiperidin-1-yl)methyl]-3-methylbutan-1-amine
CID 65233237
1-propan-2-yloxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 63987410
[1-[2-(aminomethyl)-3-methylbutyl]piperidin-4-yl]methanol
CID 107443355
2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-methylbutan-1-amine
CID 65233273
1-bromo-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 112561351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The IUPAC name of 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine (CID 65233118) is 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The canonical SMILES for 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine is CC(C)C(CN)CN1CCCSCC1.
What is the InChIKey of 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The InChIKey is SFSMJQQGGMUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-10(2)11(8-12)9-13-4-3-6-14-7-5-13/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine has a molecular weight of 216.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 65233118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).