(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile

C16H16Cl2N4 — CID 2818859

IUPAC(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile
SMILESCC(C)(C)CN/C(C#N)=C(C#N)\N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C16H16Cl2N4/c1-16(2,3)10-22-15(8-20)14(7-19)21-9-11-12(17)5-4-6-13(11)18/h4-6,9,22H,10H2,1-3H3/b15-14-,21-9+
InChIKeyGOJZYLVOQXNXCJ-RXDWQSKCSA-N
MW335.24 g/mol
LogP4.31
Rot. Bonds4

About (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile

(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile (PubChem CID 2818859) has the molecular formula C16H16Cl2N4 and a molecular weight of 335.24 g/mol. Its IUPAC name is (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile
PubChem CID2818859
Molecular FormulaC16H16Cl2N4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Name(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile
SMILESCC(C)(C)CN/C(C#N)=C(C#N)\N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C16H16Cl2N4/c1-16(2,3)10-22-15(8-20)14(7-19)21-9-11-12(17)5-4-6-13(11)18/h4-6,9,22H,10H2,1-3H3/b15-14-,21-9+
InChIKeyGOJZYLVOQXNXCJ-RXDWQSKCSA-N
XLogP4.31
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
CID 3736377
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile
CID 134123595
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
N'-[(2,6-dichlorophenyl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 4270440
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
1-[(2,6-dichlorophenyl)methylideneamino]ethanol
CID 56981300
N-tert-butyl-2-[(2,6-dichlorophenyl)methylidene]butan-1-amine
CID 79329244
[(Z)-(2,6-dichlorophenyl)methylideneamino]-trimethylazanium
CID 124926466
(E)-2,3-bis[(2-hydroxyphenyl)methylideneamino]but-2-enedinitrile;nickel
CID 137196046
(Z)-2-amino-3-[(2,4-dichlorophenyl)methylideneamino]but-2-enedinitrile
CID 2737740

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile?
The IUPAC name of (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile (CID 2818859) is (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile.
What is the SMILES notation for (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile?
The canonical SMILES for (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile is CC(C)(C)CN/C(C#N)=C(C#N)\N=C\c1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile?
The InChIKey is GOJZYLVOQXNXCJ-RXDWQSKCSA-N. The full InChI is InChI=1S/C16H16Cl2N4/c1-16(2,3)10-22-15(8-20)14(7-19)21-9-11-12(17)5-4-6-13(11)18/h4-6,9,22H,10H2,1-3H3/b15-14-,21-9+.
What are the key properties of (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile?
(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile has a molecular weight of 335.24 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile is sourced from PubChem (CID 2818859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).