3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile

C16H19N3 — CID 69270094

IUPAC3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile
SMILESCC(N)=C(C#N)C1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H19N3/c1-13(18)16(11-17)15-7-9-19(10-8-15)12-14-5-3-2-4-6-14/h2-7H,8-10,12,18H2,1H3
InChIKeyVDMHATGPIDJTRL-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.57
Rot. Bonds3

About 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile

3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile (PubChem CID 69270094) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile
PubChem CID69270094
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile
SMILESCC(N)=C(C#N)C1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H19N3/c1-13(18)16(11-17)15-7-9-19(10-8-15)12-14-5-3-2-4-6-14/h2-7H,8-10,12,18H2,1H3
InChIKeyVDMHATGPIDJTRL-UHFFFAOYSA-N
XLogP2.57
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
2-(1-benzylpiperidin-4-ylidene)propanenitrile
CID 20686977
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 19900296
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
1-benzyl-4-(2-phenylethynyl)-3,6-dihydro-2H-pyridine
CID 11821785
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 22499416
1-(pyridin-4-ylmethyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 117003157
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide
CID 71049013
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433
1-benzyl-N-[(5-methylfuran-2-yl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051132

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile?
The IUPAC name of 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile (CID 69270094) is 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile.
What is the SMILES notation for 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile?
The canonical SMILES for 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile is CC(N)=C(C#N)C1=CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile?
The InChIKey is VDMHATGPIDJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-13(18)16(11-17)15-7-9-19(10-8-15)12-14-5-3-2-4-6-14/h2-7H,8-10,12,18H2,1H3.
What are the key properties of 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile?
3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile has a molecular weight of 253.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)but-2-enenitrile is sourced from PubChem (CID 69270094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).