3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile

C21H25N3O — CID 71857280

IUPAC3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(CN3CCC(CO)CC3)c2)c1
InChIInChI=1S/C21H25N3O/c22-13-18-3-1-4-19(11-18)14-23-21-6-2-5-20(12-21)15-24-9-7-17(16-25)8-10-24/h1-6,11-12,17,23,25H,7-10,14-16H2
InChIKeyNLXQNBWUWVXYHA-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.37
Rot. Bonds6

About 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile

3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile (PubChem CID 71857280) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
PubChem CID71857280
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(CN3CCC(CO)CC3)c2)c1
InChIInChI=1S/C21H25N3O/c22-13-18-3-1-4-19(11-18)14-23-21-6-2-5-20(12-21)15-24-9-7-17(16-25)8-10-24/h1-6,11-12,17,23,25H,7-10,14-16H2
InChIKeyNLXQNBWUWVXYHA-UHFFFAOYSA-N
XLogP3.37
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3,4-difluoro-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]phenol
CID 166311219
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
3-[[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methylamino]methyl]benzonitrile
CID 47625903
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile (CID 71857280) is 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile is N#Cc1cccc(CNc2cccc(CN3CCC(CO)CC3)c2)c1.
What is the InChIKey of 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile?
The InChIKey is NLXQNBWUWVXYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c22-13-18-3-1-4-19(11-18)14-23-21-6-2-5-20(12-21)15-24-9-7-17(16-25)8-10-24/h1-6,11-12,17,23,25H,7-10,14-16H2.
What are the key properties of 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile?
3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile has a molecular weight of 335.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]methyl]benzonitrile is sourced from PubChem (CID 71857280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).