(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine

C17H22ClNS — CID 80644294

IUPAC(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine
SMILESCC(C)c1ccc(C(N)c2sccc2Cl)c(C(C)C)c1
InChIInChI=1S/C17H22ClNS/c1-10(2)12-5-6-13(14(9-12)11(3)4)16(19)17-15(18)7-8-20-17/h5-11,16H,19H2,1-4H3
InChIKeyKXBQGQYJWZMKQD-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.70
Rot. Bonds4

About (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine

(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine (PubChem CID 80644294) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine
PubChem CID80644294
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine
SMILESCC(C)c1ccc(C(N)c2sccc2Cl)c(C(C)C)c1
InChIInChI=1S/C17H22ClNS/c1-10(2)12-5-6-13(14(9-12)11(3)4)16(19)17-15(18)7-8-20-17/h5-11,16H,19H2,1-4H3
InChIKeyKXBQGQYJWZMKQD-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chlorothiophen-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102841415
(2,5-dichlorothiophen-3-yl)-[2,4-di(propan-2-yl)phenyl]methanamine
CID 107960514
(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methanamine
CID 80645040
(3-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methanamine
CID 80529748
(3-chlorothiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 80529927
(3-chlorothiophen-2-yl)-(2,5-difluoro-4-methylphenyl)methanamine
CID 80644112
(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 80529677
[2,4-di(propan-2-yl)phenyl]-(4-methoxythiophen-2-yl)methanamine
CID 81121689
(4-bromophenyl)-[2,4-di(propan-2-yl)phenyl]methanamine
CID 43110162
(3-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methanamine
CID 63796873
(S)-(3-chlorothiophen-2-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171222771
(1S,2S)-1-amino-1-(3-chlorothiophen-2-yl)-3-methylbutan-2-ol
CID 130674240

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine?
The IUPAC name of (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine (CID 80644294) is (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine?
The canonical SMILES for (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine is CC(C)c1ccc(C(N)c2sccc2Cl)c(C(C)C)c1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine?
The InChIKey is KXBQGQYJWZMKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-10(2)12-5-6-13(14(9-12)11(3)4)16(19)17-15(18)7-8-20-17/h5-11,16H,19H2,1-4H3.
What are the key properties of (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine?
(3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine has a molecular weight of 307.89 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[2,4-di(propan-2-yl)phenyl]methanamine is sourced from PubChem (CID 80644294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).