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

C12H14BrN3S — CID 65342722

IUPAC4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CN(C)c2cc(Br)ccc2N)cs1
InChIInChI=1S/C12H14BrN3S/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
InChIKeyYJFZZQPPQZGABJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.43
Rot. Bonds3

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

4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 65342722) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID65342722
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CN(C)c2cc(Br)ccc2N)cs1
InChIInChI=1S/C12H14BrN3S/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
InChIKeyYJFZZQPPQZGABJ-UHFFFAOYSA-N
XLogP3.43
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.43
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-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968298
4-amino-N-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzamide
CID 63357356
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968155
3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
CID 63062920
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55190142
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
4-bromo-2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 65343166
2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 113335112
5-bromo-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 65309481
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (CID 65342722) is 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is Cc1nc(CN(C)c2cc(Br)ccc2N)cs1.
What is the InChIKey of 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is YJFZZQPPQZGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/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-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 312.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 65342722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).