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

C15H21N3 — CID 79707092

IUPAC3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC1CCNCC1
InChIInChI=1S/C15H21N3/c1-18(11-13-5-7-17-8-6-13)12-15-4-2-3-14(9-15)10-16/h2-4,9,13,17H,5-8,11-12H2,1H3
InChIKeyXWZYZGNMDKFGKD-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds4

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

3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile (PubChem CID 79707092) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
PubChem CID79707092
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC1CCNCC1
InChIInChI=1S/C15H21N3/c1-18(11-13-5-7-17-8-6-13)12-15-4-2-3-14(9-15)10-16/h2-4,9,13,17H,5-8,11-12H2,1H3
InChIKeyXWZYZGNMDKFGKD-UHFFFAOYSA-N
XLogP1.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
N-methyl-N-(naphthalen-2-ylmethyl)-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929695
N-methyl-1-piperidin-4-yl-N-[(3-propoxyphenyl)methyl]methanamine
CID 79707512
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716455
5-fluoro-2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716523
5-[[(3-cyanophenyl)methyl-methylamino]methyl]oxolane-2-carbohydrazide
CID 63583170
N-[3-[[methyl(piperidin-4-ylmethyl)amino]methyl]phenyl]benzenesulfonamide
CID 119931204

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile (CID 79707092) is 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)CC1CCNCC1.
What is the InChIKey of 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is XWZYZGNMDKFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-18(11-13-5-7-17-8-6-13)12-15-4-2-3-14(9-15)10-16/h2-4,9,13,17H,5-8,11-12H2,1H3.
What are the key properties of 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile?
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 79707092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).