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

C13H16ClN3S — CID 54865262

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N(C)C)c(Cl)c2)cs1
InChIInChI=1S/C13H16ClN3S/c1-9-16-11(8-18-9)7-15-10-4-5-13(17(2)3)12(14)6-10/h4-6,8,15H,7H2,1-3H3
InChIKeySJBAXNOSHLACRY-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.78
Rot. Bonds4

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

2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 54865262) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID54865262
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N(C)C)c(Cl)c2)cs1
InChIInChI=1S/C13H16ClN3S/c1-9-16-11(8-18-9)7-15-10-4-5-13(17(2)3)12(14)6-10/h4-6,8,15H,7H2,1-3H3
InChIKeySJBAXNOSHLACRY-UHFFFAOYSA-N
XLogP3.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54864080
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
6-[[3-chloro-4-(dimethylamino)anilino]methyl]pyridin-3-ol
CID 79781509
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
4-N-[(4-bromophenyl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450826
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780796
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
N-[2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 43741273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine (CID 54865262) is 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine is Cc1nc(CNc2ccc(N(C)C)c(Cl)c2)cs1.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is SJBAXNOSHLACRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-16-11(8-18-9)7-15-10-4-5-13(17(2)3)12(14)6-10/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 281.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 54865262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).