2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine

C16H17N3O — CID 79891140

IUPAC2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccc(CN(C)c2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C16H17N3O/c1-11-6-8-12(9-7-11)10-19(2)16-18-15-13(17)4-3-5-14(15)20-16/h3-9H,10,17H2,1-2H3
InChIKeyLFFKTGUJZQEFQZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.35
Rot. Bonds3

About 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine

2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79891140) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79891140
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccc(CN(C)c2nc3c(N)cccc3o2)cc1
InChIInChI=1S/C16H17N3O/c1-11-6-8-12(9-7-11)10-19(2)16-18-15-13(17)4-3-5-14(15)20-16/h3-9H,10,17H2,1-2H3
InChIKeyLFFKTGUJZQEFQZ-UHFFFAOYSA-N
XLogP3.35
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79891140) is 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine is Cc1ccc(CN(C)c2nc3c(N)cccc3o2)cc1.
What is the InChIKey of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is LFFKTGUJZQEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-6-8-12(9-7-11)10-19(2)16-18-15-13(17)4-3-5-14(15)20-16/h3-9H,10,17H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79891140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).