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

C17H24N2O2 — CID 32730119

IUPAC4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(C[C@H](O)COc1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C17H24N2O2/c1-19(15-5-3-2-4-6-15)12-16(20)13-21-17-9-7-14(11-18)8-10-17/h7-10,15-16,20H,2-6,12-13H2,1H3/t16-/m0/s1
InChIKeyMNDNPVYZYYDIBB-INIZCTEOSA-N
MW288.39 g/mol
LogP2.56
Rot. Bonds6

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

4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 32730119) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID32730119
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCN(C[C@H](O)COc1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C17H24N2O2/c1-19(15-5-3-2-4-6-15)12-16(20)13-21-17-9-7-14(11-18)8-10-17/h7-10,15-16,20H,2-6,12-13H2,1H3/t16-/m0/s1
InChIKeyMNDNPVYZYYDIBB-INIZCTEOSA-N
XLogP2.56
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
3-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43288694
(2S)-1-[cyclohexyl(methyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 8741472
1-[cyclohexyl(methyl)amino]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 3416827
4-[3-[cyclohexyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]benzonitrile
CID 110906642
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[cyclohexyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 2919622
1-[4-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]propan-1-one
CID 1265839
1-[cyclobutyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 111488940
1-(4-chloro-3,5-dimethylphenoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 3416899
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile (CID 32730119) is 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is CN(C[C@H](O)COc1ccc(C#N)cc1)C1CCCCC1.
What is the InChIKey of 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is MNDNPVYZYYDIBB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19(15-5-3-2-4-6-15)12-16(20)13-21-17-9-7-14(11-18)8-10-17/h7-10,15-16,20H,2-6,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 32730119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).