3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile

C16H22N2O3 — CID 106129921

IUPAC3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCC2CCC(O)C2)c1
InChIInChI=1S/C16H22N2O3/c17-8-12-2-1-3-16(7-12)21-11-15(20)10-18-9-13-4-5-14(19)6-13/h1-3,7,13-15,18-20H,4-6,9-11H2
InChIKeyYMMGEYDYQXRYME-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.05
Rot. Bonds7

About 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile

3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile (PubChem CID 106129921) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
PubChem CID106129921
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNCC2CCC(O)C2)c1
InChIInChI=1S/C16H22N2O3/c17-8-12-2-1-3-16(7-12)21-11-15(20)10-18-9-13-4-5-14(19)6-13/h1-3,7,13-15,18-20H,4-6,9-11H2
InChIKeyYMMGEYDYQXRYME-UHFFFAOYSA-N
XLogP1.05
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]cyclopentan-1-ol
CID 106129230
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
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-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
CID 114467656
3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
CID 60901515
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile (CID 106129921) is 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile is N#Cc1cccc(OCC(O)CNCC2CCC(O)C2)c1.
What is the InChIKey of 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile?
The InChIKey is YMMGEYDYQXRYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-8-12-2-1-3-16(7-12)21-11-15(20)10-18-9-13-4-5-14(19)6-13/h1-3,7,13-15,18-20H,4-6,9-11H2.
What are the key properties of 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile?
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile is sourced from PubChem (CID 106129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).