3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline

C13H13Cl2NS — CID 63422661

IUPAC3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Cl)c(Cl)c2)c(C)s1
InChIInChI=1S/C13H13Cl2NS/c1-8-5-10(9(2)17-8)7-16-11-3-4-12(14)13(15)6-11/h3-6,16H,7H2,1-2H3
InChIKeyOVKFLJPSBLARQS-UHFFFAOYSA-N
MW286.23 g/mol
LogP5.28
Rot. Bonds3

About 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline

3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline (PubChem CID 63422661) has the molecular formula C13H13Cl2NS and a molecular weight of 286.23 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
PubChem CID63422661
Molecular FormulaC13H13Cl2NS
Molecular Weight286.23 g/mol
Exact Mass285.01
IUPAC Name3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(Cl)c(Cl)c2)c(C)s1
InChIInChI=1S/C13H13Cl2NS/c1-8-5-10(9(2)17-8)7-16-11-3-4-12(14)13(15)6-11/h3-6,16H,7H2,1-2H3
InChIKeyOVKFLJPSBLARQS-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.23
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418316
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
N-[(2,5-dimethylthiophen-3-yl)methyl]pyrimidin-5-amine
CID 107587733
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
5-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 54977767
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 63443500
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylpyridin-3-amine
CID 65483729
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylaniline
CID 114251709
methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline (CID 63422661) is 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline is Cc1cc(CNc2ccc(Cl)c(Cl)c2)c(C)s1.
What is the InChIKey of 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline?
The InChIKey is OVKFLJPSBLARQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NS/c1-8-5-10(9(2)17-8)7-16-11-3-4-12(14)13(15)6-11/h3-6,16H,7H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline?
3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline has a molecular weight of 286.23 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline is sourced from PubChem (CID 63422661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).