4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline

C18H16ClNS — CID 43766545

IUPAC4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCc1cc(Cl)ccc1NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H16ClNS/c1-13-11-15(19)7-9-17(13)20-12-16-8-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyXQPSNPSJZLISBO-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.99
Rot. Bonds4

About 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline

4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline (PubChem CID 43766545) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
PubChem CID43766545
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCc1cc(Cl)ccc1NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H16ClNS/c1-13-11-15(19)7-9-17(13)20-12-16-8-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyXQPSNPSJZLISBO-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 81269253
2-fluoro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43772282
3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43757389
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43756087
2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43773459
2-methyl-N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43434173
5-methyl-N-[(5-phenylthiophen-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934155
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 118729706
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethylaniline
CID 114075335
3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
CID 91804343

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline (CID 43766545) is 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline is Cc1cc(Cl)ccc1NCc1ccc(-c2ccccc2)s1.
What is the InChIKey of 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is XQPSNPSJZLISBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-13-11-15(19)7-9-17(13)20-12-16-8-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 313.85 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43766545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).