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

C12H14ClN3S — CID 115468828

IUPAC4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CN(C)c2cc(Cl)ccc2N)cs1
InChIInChI=1S/C12H14ClN3S/c1-8-15-10(7-17-8)6-16(2)12-5-9(13)3-4-11(12)14/h3-5,7H,6,14H2,1-2H3
InChIKeyHAVSDGGZRQCWCW-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.32
Rot. Bonds3

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

4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 115468828) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID115468828
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CN(C)c2cc(Cl)ccc2N)cs1
InChIInChI=1S/C12H14ClN3S/c1-8-15-10(7-17-8)6-16(2)12-5-9(13)3-4-11(12)14/h3-5,7H,6,14H2,1-2H3
InChIKeyHAVSDGGZRQCWCW-UHFFFAOYSA-N
XLogP3.32
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 62101572
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 114861092
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850335
4-amino-N-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzamide
CID 63357356
4-chloro-2-N-methyl-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 113315624
3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
CID 63062920
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850346
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
CID 107466001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (CID 115468828) is 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is Cc1nc(CN(C)c2cc(Cl)ccc2N)cs1.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is HAVSDGGZRQCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-8-15-10(7-17-8)6-16(2)12-5-9(13)3-4-11(12)14/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 267.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115468828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).