2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine

C13H16BrN3S — CID 114048222

IUPAC2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CN(C)c2cc(C)c(N)cc2Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-8-4-13(11(14)5-12(8)15)17(3)6-10-7-18-9(2)16-10/h4-5,7H,6,15H2,1-3H3
InChIKeyWYSDDNADIGNFNT-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.74
Rot. Bonds3

About 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine

2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine (PubChem CID 114048222) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
PubChem CID114048222
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
SMILESCc1nc(CN(C)c2cc(C)c(N)cc2Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-8-4-13(11(14)5-12(8)15)17(3)6-10-7-18-9(2)16-10/h4-5,7H,6,15H2,1-3H3
InChIKeyWYSDDNADIGNFNT-UHFFFAOYSA-N
XLogP3.74
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55190142
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
CID 63062920
2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 113335112
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968298
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
4-amino-N-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzamide
CID 63357356
2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 115992574
3-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-2-amine
CID 55207392
4-N-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-4,5-diamine
CID 79916923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine (CID 114048222) is 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine is Cc1nc(CN(C)c2cc(C)c(N)cc2Br)cs1.
What is the InChIKey of 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
The InChIKey is WYSDDNADIGNFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-8-4-13(11(14)5-12(8)15)17(3)6-10-7-18-9(2)16-10/h4-5,7H,6,15H2,1-3H3.
What are the key properties of 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine?
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine has a molecular weight of 326.26 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 114048222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).