3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine

C11H24N2S — CID 123691863

IUPAC3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
SMILESCCC(C)(C(C)N)N1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-4-11(3,10(2)12)13-6-5-8-14-9-7-13/h10H,4-9,12H2,1-3H3
InChIKeyQBQBAYJTTJRCEM-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.94
Rot. Bonds3

About 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine

3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine (PubChem CID 123691863) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine.

Molecular Properties

Compound Name3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
PubChem CID123691863
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
SMILESCCC(C)(C(C)N)N1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-4-11(3,10(2)12)13-6-5-8-14-9-7-13/h10H,4-9,12H2,1-3H3
InChIKeyQBQBAYJTTJRCEM-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 107453267
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 107453544
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-1,1,1-trifluoropentan-3-amine
CID 113961325
3,3-Diethyl-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
CID 116627601
(9aR)-2,2-dimethyl-3,4,5,5a,7,8,9,9a-octahydro-1H-thiopyrano[2,3-b][1,4]diazepine
CID 144346663
N,N,N'-trimethyl-N'-(1,4-thiazepan-3-ylmethyl)ethane-1,2-diamine
CID 169861191
[3-(4-Methyl-1,4-diazepan-1-yl)thiolan-3-yl]methanamine
CID 43209349
2-ethyl-2-N-methyl-2-N-(thiolan-3-yl)butane-1,2-diamine
CID 43296504
3-(aminomethyl)-N-methyl-N-pentan-3-ylthiolan-3-amine
CID 43570832
3-(aminomethyl)-N-methyl-N-pentan-2-ylthiolan-3-amine
CID 43571900
4-(aminomethyl)-N,N-dibutylthian-4-amine
CID 54981839
4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine
CID 55001717

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine?
The IUPAC name of 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine (CID 123691863) is 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine.
What is the SMILES notation for 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine?
The canonical SMILES for 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine is CCC(C)(C(C)N)N1CCCSCC1.
What is the InChIKey of 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine?
The InChIKey is QBQBAYJTTJRCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-4-11(3,10(2)12)13-6-5-8-14-9-7-13/h10H,4-9,12H2,1-3H3.
What are the key properties of 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine?
3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine has a molecular weight of 216.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine is sourced from PubChem (CID 123691863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).