4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine

C18H27N — CID 123166349

IUPAC4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine
SMILES[H]/N=C1\CCCC(CCC2=C(C)CC(=C)CC=C2)CC1
InChIInChI=1S/C18H27N/c1-14-5-3-7-17(15(2)13-14)11-9-16-6-4-8-18(19)12-10-16/h3,7,16,19H,1,4-6,8-13H2,2H3/b19-18+
InChIKeyYYGJYDHEFMKLBE-VHEBQXMUSA-N
MW257.42 g/mol
LogP5.59
Rot. Bonds3

About 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine

4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine (PubChem CID 123166349) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine.

Molecular Properties

Compound Name4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine
PubChem CID123166349
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine
SMILES[H]/N=C1\CCCC(CCC2=C(C)CC(=C)CC=C2)CC1
InChIInChI=1S/C18H27N/c1-14-5-3-7-17(15(2)13-14)11-9-16-6-4-8-18(19)12-10-16/h3,7,16,19H,1,4-6,8-13H2,2H3/b19-18+
InChIKeyYYGJYDHEFMKLBE-VHEBQXMUSA-N
XLogP5.59
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine with MolForge

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Related Compounds

1-ethyl-4-methylidenecycloheptane
CID 65087805
ethane;1-(3-iminocyclopentyl)propan-2-one
CID 176955658
azane;1-methylidene-4-propylcyclohexane;molecular hydrogen
CID 145207106
2-(2-cyclopentylethyl)-4-methyl-1,3-thiazole
CID 101058674
1-methyl-3-methylidene-6-propylcyclodecane
CID 91067137
3-cyclopentyl-1-(2,3-dimethylphenyl)propan-1-one
CID 114970182
6-(2-cyclopentylethyl)-2-methylpyrimidine-4-carbonitrile
CID 121206712
1,5-dimethyl-2-prop-2-enylcycloocta-1,3-diene
CID 91142850
3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
CID 145472183
CID 161173679
CID 161173679
5-(2-cyclohexylethyl)-4-methyl-1H-pyrazol-3-amine
CID 43157743
1-methyl-2-(2-methylprop-2-enyl)cyclopenta-1,3-diene
CID 54440744

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine?
The IUPAC name of 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine (CID 123166349) is 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine.
What is the SMILES notation for 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine?
The canonical SMILES for 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine is [H]/N=C1\CCCC(CCC2=C(C)CC(=C)CC=C2)CC1.
What is the InChIKey of 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine?
The InChIKey is YYGJYDHEFMKLBE-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H27N/c1-14-5-3-7-17(15(2)13-14)11-9-16-6-4-8-18(19)12-10-16/h3,7,16,19H,1,4-6,8-13H2,2H3/b19-18+.
What are the key properties of 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine?
4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine has a molecular weight of 257.42 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-4-methylidenecyclohepta-1,6-dien-1-yl)ethyl]cycloheptan-1-imine is sourced from PubChem (CID 123166349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).