4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile

C18H27N3O2 — CID 111431876

IUPAC4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
SMILESCN1CCCC(CN(C)CC(O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H27N3O2/c1-20-9-3-4-16(11-20)12-21(2)13-17(22)14-23-18-7-5-15(10-19)6-8-18/h5-8,16-17,22H,3-4,9,11-14H2,1-2H3
InChIKeyMDOFDYZDEGZYFF-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.57
Rot. Bonds7

About 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile

4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile (PubChem CID 111431876) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
PubChem CID111431876
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile
SMILESCN1CCCC(CN(C)CC(O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C18H27N3O2/c1-20-9-3-4-16(11-20)12-21(2)13-17(22)14-23-18-7-5-15(10-19)6-8-18/h5-8,16-17,22H,3-4,9,11-14H2,1-2H3
InChIKeyMDOFDYZDEGZYFF-UHFFFAOYSA-N
XLogP1.57
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
3-[3-[cyclopropylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 54884113
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
1-(4-aminophenoxy)-3-[cyclopropylmethyl(methyl)amino]propan-2-ol
CID 54884486
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
2-[3-[cyclobutylmethyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 62861669
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
1-(4-fluorophenoxy)-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 4300673

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile (CID 111431876) is 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile is CN1CCCC(CN(C)CC(O)COc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile?
The InChIKey is MDOFDYZDEGZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20-9-3-4-16(11-20)12-21(2)13-17(22)14-23-18-7-5-15(10-19)6-8-18/h5-8,16-17,22H,3-4,9,11-14H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile?
4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile has a molecular weight of 317.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 111431876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).