4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile

C16H21N3 — CID 43694345

IUPAC4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCN3CCCCC23)cc1
InChIInChI=1S/C16H21N3/c17-11-13-4-6-14(7-5-13)12-18-15-8-10-19-9-2-1-3-16(15)19/h4-7,15-16,18H,1-3,8-10,12H2
InChIKeyQPXLAGXKYWXJSM-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.27
Rot. Bonds3

About 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile (PubChem CID 43694345) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
PubChem CID43694345
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCN3CCCCC23)cc1
InChIInChI=1S/C16H21N3/c17-11-13-4-6-14(7-5-13)12-18-15-8-10-19-9-2-1-3-16(15)19/h4-7,15-16,18H,1-3,8-10,12H2
InChIKeyQPXLAGXKYWXJSM-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694267
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 62095806
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011
N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 115876037
4-[[(2-ethylcyclohexyl)amino]methyl]benzonitrile
CID 43709316
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 62096160
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol
CID 103953182
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile (CID 43694345) is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile is N#Cc1ccc(CNC2CCN3CCCCC23)cc1.
What is the InChIKey of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile?
The InChIKey is QPXLAGXKYWXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-11-13-4-6-14(7-5-13)12-18-15-8-10-19-9-2-1-3-16(15)19/h4-7,15-16,18H,1-3,8-10,12H2.
What are the key properties of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile?
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile is sourced from PubChem (CID 43694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).