3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile

C15H21N3 — CID 63254536

IUPAC3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(N)C1CCCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(17)15-7-2-3-8-18(15)11-14-6-4-5-13(9-14)10-16/h4-6,9,12,15H,2-3,7-8,11,17H2,1H3
InChIKeyLEZNUOQMVKRVSK-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.26
Rot. Bonds3

About 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile

3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 63254536) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID63254536
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(N)C1CCCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C15H21N3/c1-12(17)15-7-2-3-8-18(15)11-14-6-4-5-13(9-14)10-16/h4-6,9,12,15H,2-3,7-8,11,17H2,1H3
InChIKeyLEZNUOQMVKRVSK-UHFFFAOYSA-N
XLogP2.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 63254271
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119911778
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
1-[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 55168005
4-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenol
CID 63254190
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
1-[1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl]ethanamine
CID 65027028
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
N-[3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 120897030

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile (CID 63254536) is 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile is CC(N)C1CCCCN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is LEZNUOQMVKRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12(17)15-7-2-3-8-18(15)11-14-6-4-5-13(9-14)10-16/h4-6,9,12,15H,2-3,7-8,11,17H2,1H3.
What are the key properties of 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile?
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 63254536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).