4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline

C15H13ClN2O — CID 141349087

IUPAC4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3c(Cl)cccc3o2)cc1
InChIInChI=1S/C15H13ClN2O/c1-18(2)11-8-6-10(7-9-11)15-17-14-12(16)4-3-5-13(14)19-15/h3-9H,1-2H3
InChIKeyZDCSDOZLCBDNLA-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.21
Rot. Bonds2

About 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline

4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline (PubChem CID 141349087) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
PubChem CID141349087
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3c(Cl)cccc3o2)cc1
InChIInChI=1S/C15H13ClN2O/c1-18(2)11-8-6-10(7-9-11)15-17-14-12(16)4-3-5-13(14)19-15/h3-9H,1-2H3
InChIKeyZDCSDOZLCBDNLA-UHFFFAOYSA-N
XLogP4.21
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline (CID 141349087) is 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3c(Cl)cccc3o2)cc1.
What is the InChIKey of 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The InChIKey is ZDCSDOZLCBDNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-18(2)11-8-6-10(7-9-11)15-17-14-12(16)4-3-5-13(14)19-15/h3-9H,1-2H3.
What are the key properties of 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline has a molecular weight of 272.74 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 141349087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).