2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine

C13H20BNO — CID 608698

IUPAC2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1NC(C)C(c2ccccc2)O1
InChIInChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3
InChIKeyLXWVPXKWXLRFRF-UHFFFAOYSA-N
MW217.12 g/mol
LogP3.02
Rot. Bonds4

About 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine

2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine (PubChem CID 608698) has the molecular formula C13H20BNO and a molecular weight of 217.12 g/mol. Its IUPAC name is 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
PubChem CID608698
Molecular FormulaC13H20BNO
Molecular Weight217.12 g/mol
Exact Mass217.16
IUPAC Name2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1NC(C)C(c2ccccc2)O1
InChIInChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3
InChIKeyLXWVPXKWXLRFRF-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenylpropanolamine
CID 10297
Cathine
CID 441457
Phenylpropanolamine Hydrochloride
CID 62943
(-)-Norpseudoephedrine
CID 162265
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1S,2R)-(+)-Norephedrine
CID 4786
Phenylpropanolamine hydrochloride, (+)-
CID 6433169
Norpseudoephedrine, hydrochloride
CID 92920
1,3,2-Oxazaborolidine, 2-butyl-3,4-dimethyl-5-phenyl-
CID 612175
2-Amino-1-phenylbutan-1-ol
CID 22187
3-(aminomethyl)benzo(c)(1,2)oxaborol-1(3H)-ol
CID 57451828
1,3,2-Oxazaborolidine, 4-methyl-2,5-diphenyl-
CID 613678

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The IUPAC name of 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine (CID 608698) is 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The canonical SMILES for 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine is CCCCB1NC(C)C(c2ccccc2)O1.
What is the InChIKey of 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The InChIKey is LXWVPXKWXLRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine has a molecular weight of 217.12 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 608698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).