N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine

C15H32N2S — CID 107459676

IUPACN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H32N2S/c1-5-6-7-9-16-13-14(2)17-10-8-15(3,4)18-12-11-17/h14,16H,5-13H2,1-4H3
InChIKeyAUESWOGAEWKDLH-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine (PubChem CID 107459676) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
PubChem CID107459676
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H32N2S/c1-5-6-7-9-16-13-14(2)17-10-8-15(3,4)18-12-11-17/h14,16H,5-13H2,1-4H3
InChIKeyAUESWOGAEWKDLH-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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-(4,4-dimethylazepan-1-yl)propyl]butan-1-amine
CID 65287018
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
CID 107459661
N-(2-piperidin-1-ylpropyl)octan-1-amine
CID 63452848
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
N-[2-(4-ethylpiperazin-1-yl)propyl]pentan-1-amine
CID 62557992
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pentan-1-amine
CID 62568280
N-[2-(azepan-1-yl)propyl]butan-1-amine
CID 62557297
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
CID 107456328
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
N-[2-(4-ethyl-4-methylpiperidin-1-yl)propyl]-3-methylbutan-1-amine
CID 63163458
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039

Frequently Asked Questions

What is the IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine?
The IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine (CID 107459676) is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine.
What is the SMILES notation for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine?
The canonical SMILES for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine is CCCCCNCC(C)N1CCSC(C)(C)CC1.
What is the InChIKey of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine?
The InChIKey is AUESWOGAEWKDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-5-6-7-9-16-13-14(2)17-10-8-15(3,4)18-12-11-17/h14,16H,5-13H2,1-4H3.
What are the key properties of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine?
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine has a molecular weight of 272.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine is sourced from PubChem (CID 107459676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).