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

C16H17N3O — CID 79891016

IUPAC2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccccc1CN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H17N3O/c1-11-6-3-4-7-12(11)10-19(2)16-18-15-13(17)8-5-9-14(15)20-16/h3-9H,10,17H2,1-2H3
InChIKeyXJASUZXPXBDIQH-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.35
Rot. Bonds3

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

2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79891016) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79891016
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCc1ccccc1CN(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C16H17N3O/c1-11-6-3-4-7-12(11)10-19(2)16-18-15-13(17)8-5-9-14(15)20-16/h3-9H,10,17H2,1-2H3
InChIKeyXJASUZXPXBDIQH-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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Related Compounds

2-N-[(2-bromophenyl)methyl]-2-N-methyl-1,3-benzoxazole-2,4-diamine
CID 79893264
2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79891140
2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892726
2-N-methyl-2-N-(2-methylsulfanylethyl)-1,3-benzoxazole-2,4-diamine
CID 112656777
2-N-methyl-2-N-propan-2-yl-1,3-benzoxazole-2,4-diamine
CID 79890300
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]cyclobutan-1-ol
CID 79893540
3-[[(4-amino-1,3-benzoxazol-2-yl)-methylamino]methyl]benzonitrile
CID 79882591
2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893527
2-N-benzyl-2-N-cyclopropyl-1,3-benzoxazole-2,4-diamine
CID 79881970
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
2-[(2-fluoro-N-methylanilino)methyl]-1,3-benzoxazol-4-amine
CID 79994596
2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine
CID 79892638

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79891016) is 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine is Cc1ccccc1CN(C)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is XJASUZXPXBDIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-6-3-4-7-12(11)10-19(2)16-18-15-13(17)8-5-9-14(15)20-16/h3-9H,10,17H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-[(2-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-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79891016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).