3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile

C16H22N2O2 — CID 60918103

IUPAC3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC(O)COC2CCCC2)c1
InChIInChI=1S/C16H22N2O2/c17-9-13-4-3-5-14(8-13)10-18-11-15(19)12-20-16-6-1-2-7-16/h3-5,8,15-16,18-19H,1-2,6-7,10-12H2
InChIKeyUAIQIPULJAKBSG-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.97
Rot. Bonds7

About 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile

3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile (PubChem CID 60918103) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
PubChem CID60918103
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC(O)COC2CCCC2)c1
InChIInChI=1S/C16H22N2O2/c17-9-13-4-3-5-14(8-13)10-18-11-15(19)12-20-16-6-1-2-7-16/h3-5,8,15-16,18-19H,1-2,6-7,10-12H2
InChIKeyUAIQIPULJAKBSG-UHFFFAOYSA-N
XLogP1.97
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyloxy-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729329
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
3-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]benzonitrile
CID 60918104
1-[(3-chloro-4-fluorophenyl)methylamino]-3-cyclohexyloxypropan-2-ol
CID 62538630
2-[[(3-cyclohexyloxy-2-hydroxypropyl)amino]methyl]phenol
CID 114331934
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
CID 60896645
1-(benzylamino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633001
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
(3S,4aS,8aS)-2-[(2R)-3-[(3-cyanophenyl)methylamino]-2-hydroxypropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 175971194
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
CID 83229717
1-cyclohexyloxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62313548

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile (CID 60918103) is 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile is N#Cc1cccc(CNCC(O)COC2CCCC2)c1.
What is the InChIKey of 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile?
The InChIKey is UAIQIPULJAKBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-9-13-4-3-5-14(8-13)10-18-11-15(19)12-20-16-6-1-2-7-16/h3-5,8,15-16,18-19H,1-2,6-7,10-12H2.
What are the key properties of 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile?
3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 60918103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).