3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile

C15H20N2O3 — CID 83229717

IUPAC3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNOC2CCCC2)c1
InChIInChI=1S/C15H20N2O3/c16-9-12-4-3-7-15(8-12)19-11-13(18)10-17-20-14-5-1-2-6-14/h3-4,7-8,13-14,17-18H,1-2,5-6,10-11H2
InChIKeyVBXVRTGKWDQYJT-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.76
Rot. Bonds7

About 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile

3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 83229717) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
PubChem CID83229717
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNOC2CCCC2)c1
InChIInChI=1S/C15H20N2O3/c16-9-12-4-3-7-15(8-12)19-11-13(18)10-17-20-14-5-1-2-6-14/h3-4,7-8,13-14,17-18H,1-2,5-6,10-11H2
InChIKeyVBXVRTGKWDQYJT-UHFFFAOYSA-N
XLogP1.76
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
3-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)amino]propoxy]benzonitrile
CID 61462137
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile (CID 83229717) is 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile is N#Cc1cccc(OCC(O)CNOC2CCCC2)c1.
What is the InChIKey of 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is VBXVRTGKWDQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-9-12-4-3-7-15(8-12)19-11-13(18)10-17-20-14-5-1-2-6-14/h3-4,7-8,13-14,17-18H,1-2,5-6,10-11H2.
What are the key properties of 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile?
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 83229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).