4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline

C14H11ClN2O — CID 54909808

IUPAC4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cccc2oc(-c3cc(N)ccc3Cl)nc12
InChIInChI=1S/C14H11ClN2O/c1-8-3-2-4-12-13(8)17-14(18-12)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3
InChIKeyXVCFMWAFCUNZGT-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.04
Rot. Bonds1

About 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline

4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 54909808) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID54909808
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cccc2oc(-c3cc(N)ccc3Cl)nc12
InChIInChI=1S/C14H11ClN2O/c1-8-3-2-4-12-13(8)17-14(18-12)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3
InChIKeyXVCFMWAFCUNZGT-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline (CID 54909808) is 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline is Cc1cccc2oc(-c3cc(N)ccc3Cl)nc12.
What is the InChIKey of 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is XVCFMWAFCUNZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-8-3-2-4-12-13(8)17-14(18-12)10-7-9(16)5-6-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline?
4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline 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 4-chloro-3-(4-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 54909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).