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

C13H17N3S — CID 63062920

IUPAC3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
SMILESCc1nc(CN(C)c2cccc(N)c2C)cs1
InChIInChI=1S/C13H17N3S/c1-9-12(14)5-4-6-13(9)16(3)7-11-8-17-10(2)15-11/h4-6,8H,7,14H2,1-3H3
InChIKeyRLRBXEIHIWPTSX-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.98
Rot. Bonds3

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

3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine (PubChem CID 63062920) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
PubChem CID63062920
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
SMILESCc1nc(CN(C)c2cccc(N)c2C)cs1
InChIInChI=1S/C13H17N3S/c1-9-12(14)5-4-6-13(9)16(3)7-11-8-17-10(2)15-11/h4-6,8H,7,14H2,1-3H3
InChIKeyRLRBXEIHIWPTSX-UHFFFAOYSA-N
XLogP2.98
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.98
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

2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 115992574
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
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
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
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
4-N,5-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 80811752
4-N-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-4,5-diamine
CID 79916923
5-amino-N-methyl-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 103286941
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55190142

Frequently Asked Questions

What is the IUPAC name of 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine (CID 63062920) is 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine is Cc1nc(CN(C)c2cccc(N)c2C)cs1.
What is the InChIKey of 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine?
The InChIKey is RLRBXEIHIWPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-12(14)5-4-6-13(9)16(3)7-11-8-17-10(2)15-11/h4-6,8H,7,14H2,1-3H3.
What are the key properties of 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine?
3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine has a molecular weight of 247.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 63062920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).