4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile

C19H22N2O2 — CID 51160351

IUPAC4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
SMILESCc1ccc(CN(C)CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2O2/c1-15-3-5-17(6-4-15)12-21(2)13-18(22)14-23-19-9-7-16(11-20)8-10-19/h3-10,18,22H,12-14H2,1-2H3
InChIKeyBQSOCQNUIQBSTL-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.74
Rot. Bonds7

About 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile

4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile (PubChem CID 51160351) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
PubChem CID51160351
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
SMILESCc1ccc(CN(C)CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2O2/c1-15-3-5-17(6-4-15)12-21(2)13-18(22)14-23-19-9-7-16(11-20)8-10-19/h3-10,18,22H,12-14H2,1-2H3
InChIKeyBQSOCQNUIQBSTL-UHFFFAOYSA-N
XLogP2.74
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[(2,4-difluorophenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 134001793
1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 78800592
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
CID 111431876
1-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 111858601
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile (CID 51160351) is 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile is Cc1ccc(CN(C)CC(O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile?
The InChIKey is BQSOCQNUIQBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-3-5-17(6-4-15)12-21(2)13-18(22)14-23-19-9-7-16(11-20)8-10-19/h3-10,18,22H,12-14H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 51160351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).