N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane

C14H26ClN — CID 142934741

IUPACN-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane
SMILESCC.CC/C=C/N=C(\Cl)C(CCC)=C(C)C
InChIInChI=1S/C12H20ClN.C2H6/c1-5-7-9-14-12(13)11(8-6-2)10(3)4;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3/b9-7+,14-12-;
InChIKeyJQLKVMMNTSOFHR-LCANTHQESA-N
MW243.82 g/mol
LogP5.71
Rot. Bonds5

About N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane

N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane (PubChem CID 142934741) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane
PubChem CID142934741
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC NameN-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane
SMILESCC.CC/C=C/N=C(\Cl)C(CCC)=C(C)C
InChIInChI=1S/C12H20ClN.C2H6/c1-5-7-9-14-12(13)11(8-6-2)10(3)4;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3/b9-7+,14-12-;
InChIKeyJQLKVMMNTSOFHR-LCANTHQESA-N
XLogP5.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.82
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(E)-but-1-enyl]-2-[(E)-1-fluoroprop-1-enyl]-3-methylhex-2-enimidoyl chloride
CID 145143816
2-Chloro-3,4-di(ethylidene)-5-methylpyridine
CID 91064474
7,8-Dichloro-6-methyl-4,5-dihydroazocine
CID 123997859
5-ethenyl-N,4-dimethyl-2-methylidenehepta-4,6-dienimidoyl chloride
CID 132223270
(4Z)-4-[(Z)-but-2-enylidene]-2-chloro-3-methylidenepyridine
CID 132264479
ethane;(Z)-N-ethenyl-2-ethylbut-2-enimidoyl chloride
CID 142245102
N-[(E)-but-1-enyl]-2-propan-2-ylidenepentan-1-imine
CID 142934734
(Z)-N,3-bis(ethenyl)hex-2-enimidoyl chloride;ethane
CID 143344511
(E)-3-chloro-N-ethenylhept-2-enimidoyl chloride
CID 143499632
(3E,4Z)-2-chloro-3,4-di(ethylidene)pyridine;ethane
CID 144503750
(4Z)-4-[(Z)-but-2-enylidene]-2-chloro-3-methylidenepyridine;ethane;methane
CID 145048942
(Z)-N-ethenyl-2-methylhept-2-en-1-imine
CID 145365403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane?
The IUPAC name of N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane (CID 142934741) is N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane.
What is the SMILES notation for N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane?
The canonical SMILES for N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane is CC.CC/C=C/N=C(\Cl)C(CCC)=C(C)C.
What is the InChIKey of N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane?
The InChIKey is JQLKVMMNTSOFHR-LCANTHQESA-N. The full InChI is InChI=1S/C12H20ClN.C2H6/c1-5-7-9-14-12(13)11(8-6-2)10(3)4;1-2/h7,9H,5-6,8H2,1-4H3;1-2H3/b9-7+,14-12-;.
What are the key properties of N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane?
N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane has a molecular weight of 243.82 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane is sourced from PubChem (CID 142934741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).