2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine

C15H32N2S — CID 55056263

IUPAC2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine
SMILESCCCC(C)(CNC(C)C)CN1CCCSCC1
InChIInChI=1S/C15H32N2S/c1-5-7-15(4,12-16-14(2)3)13-17-8-6-10-18-11-9-17/h14,16H,5-13H2,1-4H3
InChIKeyYUSVKDIDDBJHMP-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.23
Rot. Bonds7

About 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine

2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine (PubChem CID 55056263) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine
PubChem CID55056263
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC Name2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine
SMILESCCCC(C)(CNC(C)C)CN1CCCSCC1
InChIInChI=1S/C15H32N2S/c1-5-7-15(4,12-16-14(2)3)13-17-8-6-10-18-11-9-17/h14,16H,5-13H2,1-4H3
InChIKeyYUSVKDIDDBJHMP-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine?
The IUPAC name of 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine (CID 55056263) is 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine.
What is the SMILES notation for 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine?
The canonical SMILES for 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine is CCCC(C)(CNC(C)C)CN1CCCSCC1.
What is the InChIKey of 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine?
The InChIKey is YUSVKDIDDBJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-5-7-15(4,12-16-14(2)3)13-17-8-6-10-18-11-9-17/h14,16H,5-13H2,1-4H3.
What are the key properties of 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine?
2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine has a molecular weight of 272.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propan-2-yl-2-(1,4-thiazepan-4-ylmethyl)pentan-1-amine is sourced from PubChem (CID 55056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).