3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C13H22ClNS — CID 80531932

IUPAC3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1sccc1Cl
InChIInChI=1S/C13H22ClNS/c1-10(2)9-15-7-6-13(3,4)12-11(14)5-8-16-12/h5,8,10,15H,6-7,9H2,1-4H3
InChIKeyLHYLDJORCYXBKK-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.31
Rot. Bonds6

About 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 80531932) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID80531932
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC Name3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1sccc1Cl
InChIInChI=1S/C13H22ClNS/c1-10(2)9-15-7-6-13(3,4)12-11(14)5-8-16-12/h5,8,10,15H,6-7,9H2,1-4H3
InChIKeyLHYLDJORCYXBKK-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(2-methylpropyl)-3-thiophen-2-ylbutan-1-amine
CID 79830202
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112
3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033271
3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 102838807
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129
2-(3-chlorothiophen-2-yl)pentan-2-ol
CID 107359110
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050
3-(3-chlorothiophen-2-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107361240
2-(3-chlorothiophen-2-yl)propan-2-amine;hydrochloride
CID 23622414
3-(3-bromofuran-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81034088
3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
4-(5-chlorothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034530

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 80531932) is 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)(C)c1sccc1Cl.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is LHYLDJORCYXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNS/c1-10(2)9-15-7-6-13(3,4)12-11(14)5-8-16-12/h5,8,10,15H,6-7,9H2,1-4H3.
What are the key properties of 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 259.85 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 80531932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).