2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine

C14H14N4O — CID 79890561

IUPAC2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(Cc1ccncc1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C14H14N4O/c1-18(9-10-4-6-16-7-5-10)14-17-12-3-2-11(15)8-13(12)19-14/h2-8H,9,15H2,1H3
InChIKeyRZOSETHNXUKNSC-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds3

About 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine

2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79890561) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79890561
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESCN(Cc1ccncc1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C14H14N4O/c1-18(9-10-4-6-16-7-5-10)14-17-12-3-2-11(15)8-13(12)19-14/h2-8H,9,15H2,1H3
InChIKeyRZOSETHNXUKNSC-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79882308
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
2-[benzyl(methyl)amino]-1,3-benzoxazol-6-ol
CID 156778570
2-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 105414159
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
2-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893343
2-(pyridin-4-ylmethylsulfinyl)-1,3-benzoxazol-6-amine
CID 61367875

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine (CID 79890561) is 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine is CN(Cc1ccncc1)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is RZOSETHNXUKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-18(9-10-4-6-16-7-5-10)14-17-12-3-2-11(15)8-13(12)19-14/h2-8H,9,15H2,1H3.
What are the key properties of 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine?
2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 254.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79890561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).