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

C18H16ClNS — CID 43757389

IUPAC3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(NCc2ccc(-c3ccccc3)s2)cc1Cl
InChIInChI=1S/C18H16ClNS/c1-13-7-8-15(11-17(13)19)20-12-16-9-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyDFNXZCMXUCJRCL-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.99
Rot. Bonds4

About 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline

3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline (PubChem CID 43757389) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
PubChem CID43757389
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(NCc2ccc(-c3ccccc3)s2)cc1Cl
InChIInChI=1S/C18H16ClNS/c1-13-7-8-15(11-17(13)19)20-12-16-9-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3
InChIKeyDFNXZCMXUCJRCL-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

N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43756087
4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43766545
N-benzyl-3-chloro-4-methylaniline
CID 18778604
3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
CID 91804343
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
6-methoxy-N-[(5-phenylthiophen-2-yl)methyl]pyridin-3-amine
CID 43755833
2-fluoro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43772282
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-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 81269253
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418316
N-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 54807261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline (CID 43757389) is 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline is Cc1ccc(NCc2ccc(-c3ccccc3)s2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is DFNXZCMXUCJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-13-7-8-15(11-17(13)19)20-12-16-9-10-18(21-16)14-5-3-2-4-6-14/h2-11,20H,12H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline?
3-chloro-4-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 3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43757389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).