3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile

C17H24N2O2 — CID 60896645

IUPAC3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
SMILESCC1CCCC(OCC(O)CNc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O2/c1-13-4-2-7-17(8-13)21-12-16(20)11-19-15-6-3-5-14(9-15)10-18/h3,5-6,9,13,16-17,19-20H,2,4,7-8,11-12H2,1H3
InChIKeyOGCSIOKZPXGPEE-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.93
Rot. Bonds6

About 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile

3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile (PubChem CID 60896645) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
PubChem CID60896645
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
SMILESCC1CCCC(OCC(O)CNc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O2/c1-13-4-2-7-17(8-13)21-12-16(20)11-19-15-6-3-5-14(9-15)10-18/h3,5-6,9,13,16-17,19-20H,2,4,7-8,11-12H2,1H3
InChIKeyOGCSIOKZPXGPEE-UHFFFAOYSA-N
XLogP2.93
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyloxy-3-(3-methylanilino)propan-2-ol
CID 60902650
1-(2-chloro-6-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 66252739
1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 79099917
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678
3-[[(3-cyclopentyloxy-2-hydroxypropyl)amino]methyl]benzonitrile
CID 60918103
1-cyclopentyloxy-3-(3-fluoroanilino)propan-2-ol
CID 60897752
1-(2-chloro-5-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 107634648
1-(2-chloro-4-methylanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60901160
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
1-cyclohexyloxy-3-(3-iodoanilino)propan-2-ol
CID 60899841
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
3-[(3-cyclopentyloxy-2-hydroxypropyl)amino]benzamide
CID 107811167

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile?
The IUPAC name of 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile (CID 60896645) is 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile is CC1CCCC(OCC(O)CNc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile?
The InChIKey is OGCSIOKZPXGPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-4-2-7-17(8-13)21-12-16(20)11-19-15-6-3-5-14(9-15)10-18/h3,5-6,9,13,16-17,19-20H,2,4,7-8,11-12H2,1H3.
What are the key properties of 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile?
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile is sourced from PubChem (CID 60896645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).