2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile

C14H14Cl2N2O — CID 15099296

IUPAC2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile
SMILESCCCCOc1ccc(/C=N/C(C#N)=C(Cl)Cl)cc1
InChIInChI=1S/C14H14Cl2N2O/c1-2-3-8-19-12-6-4-11(5-7-12)10-18-13(9-17)14(15)16/h4-7,10H,2-3,8H2,1H3/b18-10+
InChIKeyCEZVLIMSCNMGIS-VCHYOVAHSA-N
MW297.19 g/mol
LogP4.45
Rot. Bonds6

About 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile

2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile (PubChem CID 15099296) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile
PubChem CID15099296
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.19 g/mol
Exact Mass296.05
IUPAC Name2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile
SMILESCCCCOc1ccc(/C=N/C(C#N)=C(Cl)Cl)cc1
InChIInChI=1S/C14H14Cl2N2O/c1-2-3-8-19-12-6-4-11(5-7-12)10-18-13(9-17)14(15)16/h4-7,10H,2-3,8H2,1H3/b18-10+
InChIKeyCEZVLIMSCNMGIS-VCHYOVAHSA-N
XLogP4.45
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
(E)-3-(4-butoxyphenyl)-2-[4-[[4-[[4-[(Z)-2-(4-butoxyphenyl)-1-cyanoethenyl]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]prop-2-enenitrile
CID 177473201
1-(4-butoxyphenyl)-N-[(3Z,5Z)-5-ethylidenedeca-1,3-dien-2-yl]methanimine
CID 143730109
1-(4-butoxyphenyl)-N-ethenylmethanimine
CID 59143707
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(4-heptoxyphenyl)methylidenehydrazine
CID 168529039
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile?
The IUPAC name of 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile (CID 15099296) is 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile.
What is the SMILES notation for 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile?
The canonical SMILES for 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile is CCCCOc1ccc(/C=N/C(C#N)=C(Cl)Cl)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile?
The InChIKey is CEZVLIMSCNMGIS-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c1-2-3-8-19-12-6-4-11(5-7-12)10-18-13(9-17)14(15)16/h4-7,10H,2-3,8H2,1H3/b18-10+.
What are the key properties of 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile?
2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile has a molecular weight of 297.19 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile is sourced from PubChem (CID 15099296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).