4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile

C15H18N2 — CID 10799280

IUPAC4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
SMILESC=CCN(CCC(=C)C#N)Cc1ccccc1
InChIInChI=1S/C15H18N2/c1-3-10-17(11-9-14(2)12-16)13-15-7-5-4-6-8-15/h3-8H,1-2,9-11,13H2
InChIKeySHKPYEWXSDAHIG-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.14
Rot. Bonds7

About 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile

4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile (PubChem CID 10799280) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
PubChem CID10799280
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
SMILESC=CCN(CCC(=C)C#N)Cc1ccccc1
InChIInChI=1S/C15H18N2/c1-3-10-17(11-9-14(2)12-16)13-15-7-5-4-6-8-15/h3-8H,1-2,9-11,13H2
InChIKeySHKPYEWXSDAHIG-UHFFFAOYSA-N
XLogP3.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
N-benzyl-N-[(2-ethenylphenyl)methyl]prop-2-en-1-amine
CID 122203539
N-benzyl-N-prop-2-enylpent-4-yn-1-amine
CID 102338233
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 102165684
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
CID 101027024
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
1-[benzyl(prop-2-enyl)amino]-3-phenylpropan-2-ol
CID 112818476
(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine
CID 10612741
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile?
The IUPAC name of 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile (CID 10799280) is 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile?
The canonical SMILES for 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile is C=CCN(CCC(=C)C#N)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile?
The InChIKey is SHKPYEWXSDAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-10-17(11-9-14(2)12-16)13-15-7-5-4-6-8-15/h3-8H,1-2,9-11,13H2.
What are the key properties of 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile?
4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile has a molecular weight of 226.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile is sourced from PubChem (CID 10799280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).