4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine

C12H16ClN — CID 138546636

IUPAC4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine
SMILESC/N=C(\C)CCC1=CC=CC(Cl)C=C1
InChIInChI=1S/C12H16ClN/c1-10(14-2)6-7-11-4-3-5-12(13)9-8-11/h3-5,8-9,12H,6-7H2,1-2H3/b14-10+
InChIKeyLLUNUJPQXNEJBU-GXDHUFHOSA-N
MW209.72 g/mol
LogP3.52
Rot. Bonds3

About 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine

4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine (PubChem CID 138546636) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine.

Molecular Properties

Compound Name4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine
PubChem CID138546636
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine
SMILESC/N=C(\C)CCC1=CC=CC(Cl)C=C1
InChIInChI=1S/C12H16ClN/c1-10(14-2)6-7-11-4-3-5-12(13)9-8-11/h3-5,8-9,12H,6-7H2,1-2H3/b14-10+
InChIKeyLLUNUJPQXNEJBU-GXDHUFHOSA-N
XLogP3.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chlorocyclopenta-1,3-diene;methanol;titanium
CID 158838864
acetylene;ethane;7-methyl-3-[(3Z,5Z)-5-methylhepta-3,5-dienyl]cyclohepta-1,3,5-triene
CID 142246043
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174715871
7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
CID 134375165
4-(5-ethenylcyclohepta-1,3,6-trien-1-yl)butanoic acid
CID 123503641
[4-(hydroxymethyl)cyclohepta-2,4,6-trien-1-yl]methanol
CID 144663501
N',5-dimethyl-N-pentan-2-ylidenecyclohexa-1,3-diene-1-carboximidamide
CID 166863668
4-(2-aminoethyl)cyclohepta-2,4,6-triene-1-carbonitrile
CID 175632079
7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene
CID 90758141
(NE)-N-(6-methyliminoheptan-2-ylidene)hydroxylamine
CID 169174294
N-methyl-1-pyrimidin-2-ylpropan-2-imine
CID 123914844
2-[ethyl(propylcarbamoyl)amino]-N,4-dimethyl-6-(5-methylcycloocta-1,3,7-trien-1-yl)hex-2-enimidoyl chloride
CID 123823712

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine?
The IUPAC name of 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine (CID 138546636) is 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine.
What is the SMILES notation for 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine?
The canonical SMILES for 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine is C/N=C(\C)CCC1=CC=CC(Cl)C=C1.
What is the InChIKey of 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine?
The InChIKey is LLUNUJPQXNEJBU-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10(14-2)6-7-11-4-3-5-12(13)9-8-11/h3-5,8-9,12H,6-7H2,1-2H3/b14-10+.
What are the key properties of 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine?
4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine has a molecular weight of 209.72 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorocyclohepta-1,3,6-trien-1-yl)-N-methylbutan-2-imine is sourced from PubChem (CID 138546636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).