2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine

C14H13N3O2 — CID 79884918

IUPAC2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1cccc(Nc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C14H13N3O2/c1-18-11-4-2-3-10(8-11)16-14-17-12-7-9(15)5-6-13(12)19-14/h2-8H,15H2,1H3,(H,16,17)
InChIKeyZDDAYSIWYOQELA-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.16
Rot. Bonds3

About 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79884918) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79884918
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1cccc(Nc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C14H13N3O2/c1-18-11-4-2-3-10(8-11)16-14-17-12-7-9(15)5-6-13(12)19-14/h2-8H,15H2,1H3,(H,16,17)
InChIKeyZDDAYSIWYOQELA-UHFFFAOYSA-N
XLogP3.16
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 52945478
2-N-(3-ethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884819
2-N-[3-(dimethylamino)phenyl]-1,3-benzoxazole-2,5-diamine
CID 115376175
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890068
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466514
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
2-N-(2-chloro-6-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890897

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (CID 79884918) is 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is COc1cccc(Nc2nc3cc(N)ccc3o2)c1.
What is the InChIKey of 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is ZDDAYSIWYOQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-18-11-4-2-3-10(8-11)16-14-17-12-7-9(15)5-6-13(12)19-14/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 255.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).