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

C14H11ClN2O — CID 81433215

IUPAC3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C14H11ClN2O/c1-8-10(3-2-4-11(8)16)14-17-12-6-5-9(15)7-13(12)18-14/h2-7H,16H2,1H3
InChIKeyYRWSEFOADOOWEK-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.04
Rot. Bonds1

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

3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline (PubChem CID 81433215) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
PubChem CID81433215
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C14H11ClN2O/c1-8-10(3-2-4-11(8)16)14-17-12-6-5-9(15)7-13(12)18-14/h2-7H,16H2,1H3
InChIKeyYRWSEFOADOOWEK-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

2-(6-chloro-1,3-benzoxazol-2-yl)-6-methylaniline
CID 81433043
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
5-chloro-2-(3-chloro-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 107096884
3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
CID 168953701
3-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81434311
3-(5-chloro-1-benzofuran-2-yl)-2-methylaniline
CID 107626948
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
2-(2-methylphenyl)-1,3-benzoxazol-6-amine
CID 6457922
5-chloro-2-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82720968
3-(5-chloro-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 28896820
2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline
CID 71474845

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline (CID 81433215) is 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline?
The InChIKey is YRWSEFOADOOWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-8-10(3-2-4-11(8)16)14-17-12-6-5-9(15)7-13(12)18-14/h2-7H,16H2,1H3.
What are the key properties of 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline?
3-(6-chloro-1,3-benzoxazol-2-yl)-2-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 3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylaniline is sourced from PubChem (CID 81433215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).