ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile

C16H21N3 — CID 145002178

IUPACethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile
SMILESC=Nc1ccc(CC(=C/C)/N=C/C)cc1C#N.CC
InChIInChI=1S/C14H15N3.C2H6/c1-4-13(17-5-2)9-11-6-7-14(16-3)12(8-11)10-15;1-2/h4-8H,3,9H2,1-2H3;1-2H3/b13-4-,17-5+;
InChIKeyLFCDCIMAQCHDCW-AITDFMGJSA-N
MW255.36 g/mol
LogP4.45
Rot. Bonds4

About ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile

ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile (PubChem CID 145002178) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile.

Molecular Properties

Compound Nameethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile
PubChem CID145002178
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Nameethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile
SMILESC=Nc1ccc(CC(=C/C)/N=C/C)cc1C#N.CC
InChIInChI=1S/C14H15N3.C2H6/c1-4-13(17-5-2)9-11-6-7-14(16-3)12(8-11)10-15;1-2/h4-8H,3,9H2,1-2H3;1-2H3/b13-4-,17-5+;
InChIKeyLFCDCIMAQCHDCW-AITDFMGJSA-N
XLogP4.45
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)aniline
CID 145222311
N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
CID 58140144
5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile
CID 145431040
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
2-(4-cyano-3-cyclopropylphenyl)acetic acid
CID 153387624
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
2,5-dipropylbenzonitrile
CID 21491971
(Z,2E)-5-(3-chloro-8-cyanoquinolin-6-yl)-2-ethylidene-4-(methylideneamino)pent-3-enoic acid
CID 135136339
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
2-cyclopropyl-4-(hydroxymethyl)benzonitrile
CID 118268979

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile?
The IUPAC name of ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile (CID 145002178) is ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile.
What is the SMILES notation for ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile?
The canonical SMILES for ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile is C=Nc1ccc(CC(=C/C)/N=C/C)cc1C#N.CC.
What is the InChIKey of ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile?
The InChIKey is LFCDCIMAQCHDCW-AITDFMGJSA-N. The full InChI is InChI=1S/C14H15N3.C2H6/c1-4-13(17-5-2)9-11-6-7-14(16-3)12(8-11)10-15;1-2/h4-8H,3,9H2,1-2H3;1-2H3/b13-4-,17-5+;.
What are the key properties of ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile?
ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile is sourced from PubChem (CID 145002178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).