4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine

C13H15ClN2S — CID 115125246

IUPAC4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCc1ccsc1CN(C)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15ClN2S/c1-9-5-6-17-13(9)8-16(2)12-4-3-10(14)7-11(12)15/h3-7H,8,15H2,1-2H3
InChIKeyDAFPAOLEFXIMRA-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.93
Rot. Bonds3

About 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine

4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine (PubChem CID 115125246) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine
PubChem CID115125246
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCc1ccsc1CN(C)c1ccc(Cl)cc1N
InChIInChI=1S/C13H15ClN2S/c1-9-5-6-17-13(9)8-16(2)12-4-3-10(14)7-11(12)15/h3-7H,8,15H2,1-2H3
InChIKeyDAFPAOLEFXIMRA-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 61115034
4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 117041305
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
4-chloro-1-N-[(2-fluorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 43577989
4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine
CID 115125243
3-(4-chlorophenyl)sulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 9020428
N,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 78848600
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061
2-[(4-chlorophenyl)methyl]-3-methylthiophene
CID 151166981
N-(2,5-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433733
N-(5-chloro-2-fluorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9434187
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine (CID 115125246) is 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine is Cc1ccsc1CN(C)c1ccc(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is DAFPAOLEFXIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-5-6-17-13(9)8-16(2)12-4-3-10(14)7-11(12)15/h3-7H,8,15H2,1-2H3.
What are the key properties of 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine?
4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 266.80 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).