4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile

C15H22N2O2 — CID 60634605

IUPAC4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
SMILESCCCC(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-4-12(2)17-10-14(18)11-19-15-7-5-13(9-16)6-8-15/h5-8,12,14,17-18H,3-4,10-11H2,1-2H3
InChIKeyHPUJERBSWAFICW-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.08
Rot. Bonds8

About 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile

4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile (PubChem CID 60634605) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
PubChem CID60634605
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
SMILESCCCC(C)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-4-12(2)17-10-14(18)11-19-15-7-5-13(9-16)6-8-15/h5-8,12,14,17-18H,3-4,10-11H2,1-2H3
InChIKeyHPUJERBSWAFICW-UHFFFAOYSA-N
XLogP2.08
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]benzonitrile
CID 79248869
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(heptan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60635119
4-[2-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propoxy]benzonitrile
CID 106160490
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(4-bromophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635405
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile (CID 60634605) is 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile is CCCC(C)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile?
The InChIKey is HPUJERBSWAFICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-12(2)17-10-14(18)11-19-15-7-5-13(9-16)6-8-15/h5-8,12,14,17-18H,3-4,10-11H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.08, 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-(pentan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 60634605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).