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

C12H26N2S — CID 62412047

IUPAC2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
SMILESCC(C)CNCC(C)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-11(2)9-13-10-12(3)14-5-4-7-15-8-6-14/h11-13H,4-10H2,1-3H3
InChIKeyKZRCVRPWBIPUON-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.06
Rot. Bonds5

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

2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine (PubChem CID 62412047) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
PubChem CID62412047
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
SMILESCC(C)CNCC(C)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-11(2)9-13-10-12(3)14-5-4-7-15-8-6-14/h11-13H,4-10H2,1-3H3
InChIKeyKZRCVRPWBIPUON-UHFFFAOYSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 62411870
2-methyl-N-[2-phenyl-2-(1,4-thiazepan-4-yl)ethyl]propan-1-amine
CID 62412057
N-(2-methylpropyl)-4-thiomorpholin-4-ylpentan-1-amine
CID 62417518
N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
CID 62412235
2-methyl-N-[2-[4-(2-methylpropyl)piperazin-1-yl]propyl]propan-1-amine
CID 62773305
N-[2-(4-tert-butylpiperazin-1-yl)propyl]-2-methylpropan-1-amine
CID 62463018
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methylpropan-1-amine
CID 62433248
3-(1,4-thiazepan-4-yl)butanethioamide
CID 61419827
N-[2-(4-cyclopentylpiperazin-1-yl)propyl]-2-methylpropan-1-amine
CID 62446554
4-(1,4-thiazepan-4-yl)pentanehydrazide
CID 63578775
4-(azepan-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 55070119
N-[2-(3-ethylpiperidin-1-yl)propyl]-2-methylpropan-1-amine
CID 62433783

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine (CID 62412047) is 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine is CC(C)CNCC(C)N1CCCSCC1.
What is the InChIKey of 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine?
The InChIKey is KZRCVRPWBIPUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-11(2)9-13-10-12(3)14-5-4-7-15-8-6-14/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine?
2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine has a molecular weight of 230.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine is sourced from PubChem (CID 62412047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).