2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile

C13H16N2 — CID 15383614

IUPAC2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile
SMILESC/C=C\CN(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2/c1-2-3-10-15(11-9-14)12-13-7-5-4-6-8-13/h2-8H,10-12H2,1H3/b3-2-
InChIKeyKZENESDHVCOISR-IHWYPQMZSA-N
MW200.28 g/mol
LogP2.59
Rot. Bonds5

About 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile

2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile (PubChem CID 15383614) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile
PubChem CID15383614
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile
SMILESC/C=C\CN(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2/c1-2-3-10-15(11-9-14)12-13-7-5-4-6-8-13/h2-8H,10-12H2,1H3/b3-2-
InChIKeyKZENESDHVCOISR-IHWYPQMZSA-N
XLogP2.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960
1-[benzyl-[(E)-but-2-enyl]amino]butan-2-ol
CID 13219301
N-[3-[benzyl-[(E)-but-2-enyl]amino]-2,2-dimethylpropylidene]hydroxylamine
CID 23239396
(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102079733
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
2-[ethyl(2-phenylethyl)amino]acetonitrile
CID 60970456
(E)-N-benzyl-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine
CID 122225733
N,N-dibenzylpropan-1-amine
CID 10840212
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
benzyl(cyano)cyanamide
CID 151460477

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile?
The IUPAC name of 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile (CID 15383614) is 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile.
What is the SMILES notation for 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile?
The canonical SMILES for 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile is C/C=C\CN(CC#N)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile?
The InChIKey is KZENESDHVCOISR-IHWYPQMZSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-3-10-15(11-9-14)12-13-7-5-4-6-8-13/h2-8H,10-12H2,1H3/b3-2-.
What are the key properties of 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile?
2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(Z)-but-2-enyl]amino]acetonitrile is sourced from PubChem (CID 15383614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).