4-(6-butoxy-1,3-benzoxazol-2-yl)aniline

C17H18N2O2 — CID 129018379

IUPAC4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
SMILESCCCCOc1ccc2nc(-c3ccc(N)cc3)oc2c1
InChIInChI=1S/C17H18N2O2/c1-2-3-10-20-14-8-9-15-16(11-14)21-17(19-15)12-4-6-13(18)7-5-12/h4-9,11H,2-3,10,18H2,1H3
InChIKeyQNNNJHMXBVAEEH-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.26
Rot. Bonds5

About 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline

4-(6-butoxy-1,3-benzoxazol-2-yl)aniline (PubChem CID 129018379) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
PubChem CID129018379
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
SMILESCCCCOc1ccc2nc(-c3ccc(N)cc3)oc2c1
InChIInChI=1S/C17H18N2O2/c1-2-3-10-20-14-8-9-15-16(11-14)21-17(19-15)12-4-6-13(18)7-5-12/h4-9,11H,2-3,10,18H2,1H3
InChIKeyQNNNJHMXBVAEEH-UHFFFAOYSA-N
XLogP4.26
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
4-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethoxy]aniline
CID 117098351
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
CID 10439953
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619
4-(6-iodo-1,3-benzoxazol-2-yl)aniline
CID 143883357
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
6-methoxy-2-(6-propoxy-3-pyridinyl)-1,3-benzoxazole
CID 71148352

Frequently Asked Questions

What is the IUPAC name of 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline (CID 129018379) is 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline is CCCCOc1ccc2nc(-c3ccc(N)cc3)oc2c1.
What is the InChIKey of 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline?
The InChIKey is QNNNJHMXBVAEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-3-10-20-14-8-9-15-16(11-14)21-17(19-15)12-4-6-13(18)7-5-12/h4-9,11H,2-3,10,18H2,1H3.
What are the key properties of 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline?
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline has a molecular weight of 282.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butoxy-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 129018379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).