N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine

C12H17Cl2N — CID 91495385

IUPACN-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine
SMILESC=CCC(=C(Cl)N=CC)C(Cl)=C(C)CC
InChIInChI=1S/C12H17Cl2N/c1-5-8-10(12(14)15-7-3)11(13)9(4)6-2/h5,7H,1,6,8H2,2-4H3
InChIKeyVQIPHBCVNXKUHO-UHFFFAOYSA-N
MW246.18 g/mol
LogP5.03
Rot. Bonds5

About N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine

N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine (PubChem CID 91495385) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine.

Molecular Properties

Compound NameN-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine
PubChem CID91495385
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC NameN-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine
SMILESC=CCC(=C(Cl)N=CC)C(Cl)=C(C)CC
InChIInChI=1S/C12H17Cl2N/c1-5-8-10(12(14)15-7-3)11(13)9(4)6-2/h5,7H,1,6,8H2,2-4H3
InChIKeyVQIPHBCVNXKUHO-UHFFFAOYSA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.18
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
CID 134869548
N-(2-ethylhepta-1,3-dienyl)ethanimine
CID 91281205
N-[(1E,4Z)-2-methyl-3,6-dimethylideneocta-1,4-dienyl]ethanimine
CID 143684115
N-[(E)-4-chloro-6-methyl-5-methylidenehept-3-en-3-yl]ethanimine;ethane
CID 143740825
(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
CID 145143725
(4Z)-4-ethenyl-N,7-dimethylocta-4,6-dienimidoyl chloride
CID 155055357
N-[(1E,3E,4Z,6Z)-3-ethylidene-2-methylocta-1,4,6-trienyl]ethanimine
CID 156544011
(Z)-4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbut-2-en-1-imine
CID 166809217
2,3-dichloro-5-ethyl-4H-azepine
CID 170092693
(6E)-2-chloro-3-methylazocine
CID 173896796
(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane
CID 176951443
(Z)-N-[(E)-chloro-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 177030640

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine?
The IUPAC name of N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine (CID 91495385) is N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine.
What is the SMILES notation for N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine?
The canonical SMILES for N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine is C=CCC(=C(Cl)N=CC)C(Cl)=C(C)CC.
What is the InChIKey of N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine?
The InChIKey is VQIPHBCVNXKUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-5-8-10(12(14)15-7-3)11(13)9(4)6-2/h5,7H,1,6,8H2,2-4H3.
What are the key properties of N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine?
N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine has a molecular weight of 246.18 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine is sourced from PubChem (CID 91495385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).