3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile

C12H13BrN2O2 — CID 103865995

IUPAC3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCOC2)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c13-10-5-9(6-14)1-2-11(10)15-7-12(16)3-4-17-8-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyWVFHEJBSJIBJAL-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.88
Rot. Bonds3

About 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile

3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile (PubChem CID 103865995) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
PubChem CID103865995
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCOC2)c(Br)c1
InChIInChI=1S/C12H13BrN2O2/c13-10-5-9(6-14)1-2-11(10)15-7-12(16)3-4-17-8-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeyWVFHEJBSJIBJAL-UHFFFAOYSA-N
XLogP1.88
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile 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

3-bromo-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 82809081
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 103847650
3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
CID 113400664
4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113338032
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
1-[(4-amino-2-bromoanilino)methyl]cyclopentan-1-ol
CID 65102596
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile (CID 103865995) is 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile is N#Cc1ccc(NCC2(O)CCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile?
The InChIKey is WVFHEJBSJIBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-10-5-9(6-14)1-2-11(10)15-7-12(16)3-4-17-8-12/h1-2,5,15-16H,3-4,7-8H2.
What are the key properties of 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile?
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile has a molecular weight of 297.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 103865995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).