3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine

C15H32N2S — CID 107456361

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H32N2S/c1-13(2)12-16-8-6-14(3)17-9-7-15(4,5)18-11-10-17/h13-14,16H,6-12H2,1-5H3
InChIKeyPAFCWZRKXQCTLJ-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.23
Rot. Bonds6

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 107456361) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID107456361
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H32N2S/c1-13(2)12-16-8-6-14(3)17-9-7-15(4,5)18-11-10-17/h13-14,16H,6-12H2,1-5H3
InChIKeyPAFCWZRKXQCTLJ-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
CID 107459676
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
CID 107459661
N-(2-methylpropyl)-4-thiomorpholin-4-ylpentan-1-amine
CID 62417518
N,N-dimethyl-1-[4-(2-methylpropylamino)butan-2-yl]piperidin-4-amine
CID 62432465
N-[2-(4-ethyl-4-methylpiperidin-1-yl)propyl]-3-methylbutan-1-amine
CID 63163458
N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
CID 62973036
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 107456328
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 107459363
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
4-(azepan-1-yl)-N-(2-methylpropyl)pentan-1-amine
CID 55070119
3-(4,4-diethylpiperidin-1-yl)-N-ethylbutan-1-amine
CID 63163529
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine (CID 107456361) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is PAFCWZRKXQCTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-13(2)12-16-8-6-14(3)17-9-7-15(4,5)18-11-10-17/h13-14,16H,6-12H2,1-5H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 272.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 107456361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).