2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine

C17H19N3O — CID 79999246

IUPAC2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
SMILESCc1ccc(CN(C)Cc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C17H19N3O/c1-12-6-8-13(9-7-12)10-20(2)11-16-19-17-14(18)4-3-5-15(17)21-16/h3-9H,10-11,18H2,1-2H3
InChIKeyRGJIJIDMJLBVGK-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.35
Rot. Bonds4

About 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine

2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79999246) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79999246
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
SMILESCc1ccc(CN(C)Cc2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C17H19N3O/c1-12-6-8-13(9-7-12)10-20(2)11-16-19-17-14(18)4-3-5-15(17)21-16/h3-9H,10-11,18H2,1-2H3
InChIKeyRGJIJIDMJLBVGK-UHFFFAOYSA-N
XLogP3.35
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine (CID 79999246) is 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine is Cc1ccc(CN(C)Cc2nc3c(N)cccc3o2)cc1.
What is the InChIKey of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is RGJIJIDMJLBVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-6-8-13(9-7-12)10-20(2)11-16-19-17-14(18)4-3-5-15(17)21-16/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine?
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 281.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79999246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).