(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine

C17H22ClNS — CID 103401213

IUPAC(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1ccc(C(N)c2scc(C)c2Cl)cc1
InChIInChI=1S/C17H22ClNS/c1-5-17(3,4)13-8-6-12(7-9-13)15(19)16-14(18)11(2)10-20-16/h6-10,15H,5,19H2,1-4H3
InChIKeyISMQIYRJUOOBJT-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.45
Rot. Bonds4

About (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine

(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine (PubChem CID 103401213) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
PubChem CID103401213
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1ccc(C(N)c2scc(C)c2Cl)cc1
InChIInChI=1S/C17H22ClNS/c1-5-17(3,4)13-8-6-12(7-9-13)15(19)16-14(18)11(2)10-20-16/h6-10,15H,5,19H2,1-4H3
InChIKeyISMQIYRJUOOBJT-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 103404428
(3-chloro-4-methylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 103405830
(3-bromo-4-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401408
(3-chloro-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291796
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173
(5-chloro-2-fluorophenyl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
CID 66258008
(3-chlorothiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 80641514
[4-(2-methylbutan-2-yl)phenyl]-(3-methylphenyl)methanamine
CID 66258782
(2-fluorophenyl)-[4-(2-methylbutan-2-yl)phenyl]methanamine
CID 66259744
(3-chloro-4-methylthiophen-2-yl)-(5-methylthiophen-2-yl)methanamine
CID 103400599
1-(3-chloro-4-methylthiophen-2-yl)-2-methylbutan-1-amine
CID 103406871
[2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethyl]hydrazine
CID 103408502

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine (CID 103401213) is (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine is CCC(C)(C)c1ccc(C(N)c2scc(C)c2Cl)cc1.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The InChIKey is ISMQIYRJUOOBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-5-17(3,4)13-8-6-12(7-9-13)15(19)16-14(18)11(2)10-20-16/h6-10,15H,5,19H2,1-4H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine?
(3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine has a molecular weight of 307.89 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-[4-(2-methylbutan-2-yl)phenyl]methanamine is sourced from PubChem (CID 103401213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).