1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine

C12H20ClNS — CID 102763623

IUPAC1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H20ClNS/c1-8-6-10(15-11(8)13)9(14-5)7-12(2,3)4/h6,9,14H,7H2,1-5H3
InChIKeyVDKIPTLJVVDEKU-UHFFFAOYSA-N
MW245.82 g/mol
LogP4.41
Rot. Bonds3

About 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine

1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine (PubChem CID 102763623) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
PubChem CID102763623
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1cc(C)c(Cl)s1
InChIInChI=1S/C12H20ClNS/c1-8-6-10(15-11(8)13)9(14-5)7-12(2,3)4/h6,9,14H,7H2,1-5H3
InChIKeyVDKIPTLJVVDEKU-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 102828241
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102763898
1-(4-bromo-5-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 102827298
1-(5-chloro-4-methylthiophen-2-yl)-3-cyclohexyl-N-methylpropan-1-amine
CID 102763726
1-(4-bromo-5-chlorothiophen-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 102828379
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyldecan-1-amine
CID 102764036
1-(3,5-dimethylphenyl)-N,3,3-trimethylbutan-1-amine
CID 63890228
1-(3-bromo-5-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 65279617
1-(4-fluoro-3,5-dimethylphenyl)-N,3,3-trimethylbutan-1-amine
CID 65299488
(1S)-1-(5-chloro-4-methylthiophen-2-yl)ethanol
CID 102765292
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 102764212
1-(3-chloro-5-methylphenyl)-1-(5-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 102763666

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine (CID 102763623) is 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine is CNC(CC(C)(C)C)c1cc(C)c(Cl)s1.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine?
The InChIKey is VDKIPTLJVVDEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS/c1-8-6-10(15-11(8)13)9(14-5)7-12(2,3)4/h6,9,14H,7H2,1-5H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine?
1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine has a molecular weight of 245.82 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 102763623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).