3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile

C17H25N3 — CID 79715783

IUPAC3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)CC1CCNCC1
InChIInChI=1S/C17H25N3/c1-14(2)20(12-15-6-8-19-9-7-15)13-17-5-3-4-16(10-17)11-18/h3-5,10,14-15,19H,6-9,12-13H2,1-2H3
InChIKeyXKKOCGOGFVELRP-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.77
Rot. Bonds5

About 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile

3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile (PubChem CID 79715783) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
PubChem CID79715783
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)N(Cc1cccc(C#N)c1)CC1CCNCC1
InChIInChI=1S/C17H25N3/c1-14(2)20(12-15-6-8-19-9-7-15)13-17-5-3-4-16(10-17)11-18/h3-5,10,14-15,19H,6-9,12-13H2,1-2H3
InChIKeyXKKOCGOGFVELRP-UHFFFAOYSA-N
XLogP2.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
N-[(3,4-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715630
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
CID 94408590
2-fluoro-4-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 107692120
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
N-[[4-(methoxymethyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79698883
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79698882

Frequently Asked Questions

What is the IUPAC name of 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile (CID 79715783) is 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile is CC(C)N(Cc1cccc(C#N)c1)CC1CCNCC1.
What is the InChIKey of 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile?
The InChIKey is XKKOCGOGFVELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-14(2)20(12-15-6-8-19-9-7-15)13-17-5-3-4-16(10-17)11-18/h3-5,10,14-15,19H,6-9,12-13H2,1-2H3.
What are the key properties of 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile?
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79715783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).