4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile

C13H17N3 — CID 24904949

IUPAC4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@H](N)C2)cc1
InChIInChI=1S/C13H17N3/c14-8-11-3-5-12(6-4-11)9-16-7-1-2-13(15)10-16/h3-6,13H,1-2,7,9-10,15H2/t13-/m0/s1
InChIKeyGXIFUMIPGISLDC-ZDUSSCGKSA-N
MW215.30 g/mol
LogP1.48
Rot. Bonds2

About 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile

4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile (PubChem CID 24904949) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
PubChem CID24904949
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC[C@H](N)C2)cc1
InChIInChI=1S/C13H17N3/c14-8-11-3-5-12(6-4-11)9-16-7-1-2-13(15)10-16/h3-6,13H,1-2,7,9-10,15H2/t13-/m0/s1
InChIKeyGXIFUMIPGISLDC-ZDUSSCGKSA-N
XLogP1.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 66569597
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 63847968
4-[(3-aminopiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63882954
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile (CID 24904949) is 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC[C@H](N)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile?
The InChIKey is GXIFUMIPGISLDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3/c14-8-11-3-5-12(6-4-11)9-16-7-1-2-13(15)10-16/h3-6,13H,1-2,7,9-10,15H2/t13-/m0/s1.
What are the key properties of 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile?
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24904949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).