2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine

C14H14N4O — CID 114698429

IUPAC2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCc1cnccc1CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H14N4O/c1-9-7-16-5-4-10(9)8-17-14-18-12-6-11(15)2-3-13(12)19-14/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyOTPWKVHIIKVNOB-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.73
Rot. Bonds3

About 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine

2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 114698429) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine
PubChem CID114698429
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCc1cnccc1CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H14N4O/c1-9-7-16-5-4-10(9)8-17-14-18-12-6-11(15)2-3-13(12)19-14/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyOTPWKVHIIKVNOB-UHFFFAOYSA-N
XLogP2.73
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-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-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,6-diamine
CID 114698387
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79885847
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 106393409
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
2-methyl-4-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,4-diamine
CID 114698439
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890822
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
CID 114701709

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine (CID 114698429) is 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine is Cc1cnccc1CNc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is OTPWKVHIIKVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-7-16-5-4-10(9)8-17-14-18-12-6-11(15)2-3-13(12)19-14/h2-7H,8,15H2,1H3,(H,17,18).
What are the key properties of 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine?
2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 254.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 114698429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).