3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile

C16H23N3 — CID 106623014

IUPAC3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N(C)CC1CCCCN1
InChIInChI=1S/C16H23N3/c1-13(15-7-5-6-14(10-15)11-17)19(2)12-16-8-3-4-9-18-16/h5-7,10,13,16,18H,3-4,8-9,12H2,1-2H3
InChIKeyHOABAOFLXRMARF-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.69
Rot. Bonds4

About 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile

3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile (PubChem CID 106623014) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
PubChem CID106623014
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
SMILESCC(c1cccc(C#N)c1)N(C)CC1CCCCN1
InChIInChI=1S/C16H23N3/c1-13(15-7-5-6-14(10-15)11-17)19(2)12-16-8-3-4-9-18-16/h5-7,10,13,16,18H,3-4,8-9,12H2,1-2H3
InChIKeyHOABAOFLXRMARF-UHFFFAOYSA-N
XLogP2.69
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622998
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622995
N-methyl-N-(piperidin-2-ylmethyl)-1-pyridin-4-ylethanamine
CID 106623108
1-(3,4-dichlorophenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106602368
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
(1S)-1-(furan-2-yl)-N-methyl-N-[[(2S)-piperidin-2-yl]methyl]ethanamine
CID 97162149
4-[1-[ethyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
CID 106622496
1-(4-chlorophenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 62980654
1-(2-methoxyphenyl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106623052
N-ethyl-1-(3-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106622443
N,2-dimethyl-1-phenyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106602398
1-(2,4-difluorophenyl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622772

Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile (CID 106623014) is 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile is CC(c1cccc(C#N)c1)N(C)CC1CCCCN1.
What is the InChIKey of 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile?
The InChIKey is HOABAOFLXRMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13(15-7-5-6-14(10-15)11-17)19(2)12-16-8-3-4-9-18-16/h5-7,10,13,16,18H,3-4,8-9,12H2,1-2H3.
What are the key properties of 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile?
3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106623014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).