4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile

C16H24N2O2 — CID 60901635

IUPAC4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
SMILESCC(C)CC(C)OCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)8-13(3)20-11-16(19)10-18-15-6-4-14(9-17)5-7-15/h4-7,12-13,16,18-19H,8,10-11H2,1-3H3
InChIKeyGMJBEMLPVVGFQO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.78
Rot. Bonds8

About 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile

4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile (PubChem CID 60901635) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
PubChem CID60901635
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
SMILESCC(C)CC(C)OCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(2)8-13(3)20-11-16(19)10-18-15-6-4-14(9-17)5-7-15/h4-7,12-13,16,18-19H,8,10-11H2,1-3H3
InChIKeyGMJBEMLPVVGFQO-UHFFFAOYSA-N
XLogP2.78
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]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

4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
1-(3-bromo-5-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107583341
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
CID 60901052
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
1-(4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60899933
1-(5-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60904275
1-(2-ethoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60898993

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile?
The IUPAC name of 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile (CID 60901635) is 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile is CC(C)CC(C)OCC(O)CNc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile?
The InChIKey is GMJBEMLPVVGFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)8-13(3)20-11-16(19)10-18-15-6-4-14(9-17)5-7-15/h4-7,12-13,16,18-19H,8,10-11H2,1-3H3.
What are the key properties of 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile?
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile is sourced from PubChem (CID 60901635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).