N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine

C20H31N — CID 91372726

IUPACN-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine
SMILESC=C(C)C1=C(/N=C(\C)CCCCC)C=CC(C)(CC)C=C1
InChIInChI=1S/C20H31N/c1-7-9-10-11-17(5)21-19-13-15-20(6,8-2)14-12-18(19)16(3)4/h12-15H,3,7-11H2,1-2,4-6H3/b21-17+
InChIKeyAWASSSVZAAVAPI-HEHNFIMWSA-N
MW285.47 g/mol
LogP6.40
Rot. Bonds7

About N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine

N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine (PubChem CID 91372726) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine.

Molecular Properties

Compound NameN-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine
PubChem CID91372726
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC NameN-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine
SMILESC=C(C)C1=C(/N=C(\C)CCCCC)C=CC(C)(CC)C=C1
InChIInChI=1S/C20H31N/c1-7-9-10-11-17(5)21-19-13-15-20(6,8-2)14-12-18(19)16(3)4/h12-15H,3,7-11H2,1-2,4-6H3/b21-17+
InChIKeyAWASSSVZAAVAPI-HEHNFIMWSA-N
XLogP6.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine with MolForge

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Related Compounds

2-(4-Prop-2-enyloct-1-en-4-yl)cyclopenta[b]pyrrole
CID 70231593
3,3-dimethyl-N-[(3E,5Z,7Z)-4-methylnona-3,5,7-trien-3-yl]butan-2-imine
CID 89258854
4-[(1Z)-buta-1,3-dienyl]-2,3,3,5-tetramethylpyrrole
CID 89512841
N-[(3Z)-hexa-1,3-dien-2-yl]-5,5-dimethylheptan-3-imine
CID 91055461
(5Z)-2-but-2-en-2-yl-6-pent-2-en-2-yl-3-[(Z)-prop-1-enyl]-5-propylidene-4H-pyridine
CID 91090148
2,3,3-Trimethylcyclohepta[b]pyrrole
CID 91566159
N-(2-methylcyclohepta-1,6-dien-1-yl)propan-2-imine
CID 123579435
N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine
CID 123621954
2-methyl-4,7-dihydro-3H-cyclohepta[b]pyridine
CID 123706660
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
CID 123731155
2,7,7-Trimethyl-3,4-dihydrocyclohepta[b]pyridine
CID 123783439
2,3,3,4-Tetramethyl-4,5-dihydroindole
CID 123861407

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine?
The IUPAC name of N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine (CID 91372726) is N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine.
What is the SMILES notation for N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine?
The canonical SMILES for N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine is C=C(C)C1=C(/N=C(\C)CCCCC)C=CC(C)(CC)C=C1.
What is the InChIKey of N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine?
The InChIKey is AWASSSVZAAVAPI-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H31N/c1-7-9-10-11-17(5)21-19-13-15-20(6,8-2)14-12-18(19)16(3)4/h12-15H,3,7-11H2,1-2,4-6H3/b21-17+.
What are the key properties of N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine?
N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine has a molecular weight of 285.47 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-5-methyl-2-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)heptan-2-imine is sourced from PubChem (CID 91372726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).