4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile

C18H26N2O3 — CID 110906642

IUPAC4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN(CCO)C2CCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c19-12-15-6-8-18(9-7-15)23-14-17(22)13-20(10-11-21)16-4-2-1-3-5-16/h6-9,16-17,21-22H,1-5,10-11,13-14H2
InChIKeyANTGOCBRWUFFNL-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.92
Rot. Bonds8

About 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile

4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 110906642) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID110906642
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN(CCO)C2CCCCC2)cc1
InChIInChI=1S/C18H26N2O3/c19-12-15-6-8-18(9-7-15)23-14-17(22)13-20(10-11-21)16-4-2-1-3-5-16/h6-9,16-17,21-22H,1-5,10-11,13-14H2
InChIKeyANTGOCBRWUFFNL-UHFFFAOYSA-N
XLogP1.92
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
1-(3-aminophenoxy)-3-[cyclobutyl(2-hydroxyethyl)amino]propan-2-ol
CID 102860471
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[2-[cyclopentyl(ethyl)amino]ethoxy]benzonitrile
CID 43541120
(2S)-1-[cyclohexyl(methyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 8741472
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
1-(dicyclohexylamino)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 53314392
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]-cyclopentylamino]acetamide
CID 110899477

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile (CID 110906642) is 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CN(CCO)C2CCCCC2)cc1.
What is the InChIKey of 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ANTGOCBRWUFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c19-12-15-6-8-18(9-7-15)23-14-17(22)13-20(10-11-21)16-4-2-1-3-5-16/h6-9,16-17,21-22H,1-5,10-11,13-14H2.
What are the key properties of 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 318.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 110906642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).