2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline

C14H11ClN2O — CID 81433043

IUPAC2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
SMILESCc1cccc(-c2nc3ccc(Cl)cc3o2)c1N
InChIInChI=1S/C14H11ClN2O/c1-8-3-2-4-10(13(8)16)14-17-11-6-5-9(15)7-12(11)18-14/h2-7H,16H2,1H3
InChIKeyXVYHJWLHDRLEPB-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.04
Rot. Bonds1

About 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline

2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline (PubChem CID 81433043) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
PubChem CID81433043
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
SMILESCc1cccc(-c2nc3ccc(Cl)cc3o2)c1N
InChIInChI=1S/C14H11ClN2O/c1-8-3-2-4-10(13(8)16)14-17-11-6-5-9(15)7-12(11)18-14/h2-7H,16H2,1H3
InChIKeyXVYHJWLHDRLEPB-UHFFFAOYSA-N
XLogP4.04
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 54.04
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

3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 81433215
3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
CID 168953701
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81434311
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373
2-(2,5-dichlorophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95911056
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
2-(4-methoxy-1,3-benzoxazol-2-yl)-6-methylaniline
CID 114764907
5-chloro-2-(3-chloro-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 107096884
2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
CID 79802029
2-(2-methylphenyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358041
2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-4,6-dimethylaniline
CID 82720137

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline?
The IUPAC name of 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline (CID 81433043) is 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline.
What is the SMILES notation for 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline?
The canonical SMILES for 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline is Cc1cccc(-c2nc3ccc(Cl)cc3o2)c1N.
What is the InChIKey of 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline?
The InChIKey is XVYHJWLHDRLEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-8-3-2-4-10(13(8)16)14-17-11-6-5-9(15)7-12(11)18-14/h2-7H,16H2,1H3.
What are the key properties of 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline?
2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline has a molecular weight of 258.71 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline is sourced from PubChem (CID 81433043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).