3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine

C17H11BrN2O — CID 81496235

IUPAC3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
SMILESNc1cc2ccccc2cc1-c1nc2cccc(Br)c2o1
InChIInChI=1S/C17H11BrN2O/c18-13-6-3-7-15-16(13)21-17(20-15)12-8-10-4-1-2-5-11(10)9-14(12)19/h1-9H,19H2
InChIKeyXVBKAACVKFMMTA-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.99
Rot. Bonds1

About 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine

3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine (PubChem CID 81496235) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
PubChem CID81496235
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
SMILESNc1cc2ccccc2cc1-c1nc2cccc(Br)c2o1
InChIInChI=1S/C17H11BrN2O/c18-13-6-3-7-15-16(13)21-17(20-15)12-8-10-4-1-2-5-11(10)9-14(12)19/h1-9H,19H2
InChIKeyXVBKAACVKFMMTA-UHFFFAOYSA-N
XLogP4.99
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
CID 81494729
3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
CID 81496256
3-(7-bromo-1,3-benzoxazol-2-yl)aniline
CID 79017519
2-(7-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 81496027
4-(7-bromo-1,3-benzoxazol-2-yl)-3-fluorophenol
CID 135415997
3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864
2-[4-(7-bromo-1,3-benzoxazol-2-yl)imidazol-1-yl]ethanamine
CID 107496526
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
5-(3-aminonaphthalen-2-yl)-1,2,4-oxadiazol-3-amine
CID 65418134
3-(7-chloro-1,3-benzoxazol-2-yl)-5-methylthiophen-2-amine
CID 81434012
2-(7-bromo-1,3-benzoxazol-2-yl)propan-2-amine
CID 81494751

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine?
The IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine (CID 81496235) is 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine.
What is the SMILES notation for 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine?
The canonical SMILES for 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine is Nc1cc2ccccc2cc1-c1nc2cccc(Br)c2o1.
What is the InChIKey of 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine?
The InChIKey is XVBKAACVKFMMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-13-6-3-7-15-16(13)21-17(20-15)12-8-10-4-1-2-5-11(10)9-14(12)19/h1-9H,19H2.
What are the key properties of 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine?
3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine has a molecular weight of 339.19 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine is sourced from PubChem (CID 81496235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).