5-(1,3-benzoxazol-2-yl)-2-butylaniline

C17H18N2O — CID 159857474

IUPAC5-(1,3-benzoxazol-2-yl)-2-butylaniline
SMILESCCCCc1ccc(-c2nc3ccccc3o2)cc1N
InChIInChI=1S/C17H18N2O/c1-2-3-6-12-9-10-13(11-14(12)18)17-19-15-7-4-5-8-16(15)20-17/h4-5,7-11H,2-3,6,18H2,1H3
InChIKeyGALUJNOAJOWLOE-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.42
Rot. Bonds4

About 5-(1,3-benzoxazol-2-yl)-2-butylaniline

5-(1,3-benzoxazol-2-yl)-2-butylaniline (PubChem CID 159857474) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-butylaniline.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-butylaniline
PubChem CID159857474
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-butylaniline
SMILESCCCCc1ccc(-c2nc3ccccc3o2)cc1N
InChIInChI=1S/C17H18N2O/c1-2-3-6-12-9-10-13(11-14(12)18)17-19-15-7-4-5-8-16(15)20-17/h4-5,7-11H,2-3,6,18H2,1H3
InChIKeyGALUJNOAJOWLOE-UHFFFAOYSA-N
XLogP4.42
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzoxazol-2-yl)-2-butylaniline 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-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
CID 174543974
[5-(1,3-benzoxazol-2-yl)-2-(2-phenylethyl)phenyl]hydrazine
CID 174653712
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
2-[4-(1,3-benzoxazol-2-yl)-2-hydroxyphenyl]acetonitrile
CID 10149217
2-(4-pentyl-1,3-thiazol-2-yl)-1,3-benzoxazole
CID 174355378
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[4-(3-fluoro-4-heptoxyphenyl)phenyl]-1,3-benzoxazole
CID 122385335
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
2-pentyl-1,3-benzoxazole
CID 23425
2-[3-methoxy-4-(pyridin-3-ylmethyl)phenyl]-1,3-benzoxazole
CID 10236648
(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 14093478

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-butylaniline?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-butylaniline (CID 159857474) is 5-(1,3-benzoxazol-2-yl)-2-butylaniline.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-butylaniline?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-butylaniline is CCCCc1ccc(-c2nc3ccccc3o2)cc1N.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-butylaniline?
The InChIKey is GALUJNOAJOWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-3-6-12-9-10-13(11-14(12)18)17-19-15-7-4-5-8-16(15)20-17/h4-5,7-11H,2-3,6,18H2,1H3.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-butylaniline?
5-(1,3-benzoxazol-2-yl)-2-butylaniline has a molecular weight of 266.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-butylaniline is sourced from PubChem (CID 159857474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).