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

C12H12ClNOS — CID 115743308

IUPAC3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C12H12ClNOS/c1-15-12-6-5-11(16-12)8-14-10-4-2-3-9(13)7-10/h2-7,14H,8H2,1H3
InChIKeyWTKPAMJRWZLXPB-UHFFFAOYSA-N
MW253.75 g/mol
LogP4.02
Rot. Bonds4

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

3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline (PubChem CID 115743308) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline
PubChem CID115743308
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C12H12ClNOS/c1-15-12-6-5-11(16-12)8-14-10-4-2-3-9(13)7-10/h2-7,14H,8H2,1H3
InChIKeyWTKPAMJRWZLXPB-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline
CID 174725828
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779
4-[(3-chloroanilino)methyl]-2,6-dimethoxyphenol
CID 28615702
3-chloro-N-(thiadiazol-5-ylmethyl)aniline
CID 130599769
3-[(5-chlorothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 43688458
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline (CID 115743308) is 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline is COc1ccc(CNc2cccc(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline?
The InChIKey is WTKPAMJRWZLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c1-15-12-6-5-11(16-12)8-14-10-4-2-3-9(13)7-10/h2-7,14H,8H2,1H3.
What are the key properties of 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline?
3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline has a molecular weight of 253.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-methoxythiophen-2-yl)methyl]aniline is sourced from PubChem (CID 115743308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).