8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine

C18H23N — CID 142922304

IUPAC8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine
SMILESC=CCCC1C=c2ccccc2=C/C(=N\C)C1(C)C
InChIInChI=1S/C18H23N/c1-5-6-11-16-12-14-9-7-8-10-15(14)13-17(19-4)18(16,2)3/h5,7-10,12-13,16H,1,6,11H2,2-4H3/b19-17+
InChIKeyMDGMRVWOWVQCOU-HTXNQAPBSA-N
MW253.39 g/mol
LogP2.94
Rot. Bonds3

About 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine

8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine (PubChem CID 142922304) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine.

Molecular Properties

Compound Name8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine
PubChem CID142922304
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine
SMILESC=CCCC1C=c2ccccc2=C/C(=N\C)C1(C)C
InChIInChI=1S/C18H23N/c1-5-6-11-16-12-14-9-7-8-10-15(14)13-17(19-4)18(16,2)3/h5,7-10,12-13,16H,1,6,11H2,2-4H3/b19-17+
InChIKeyMDGMRVWOWVQCOU-HTXNQAPBSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.94
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'}

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Related Compounds

(6E)-2-fluoro-N-methyl-6-[1-(1-methylcyclopropyl)-2-methylidenebutylidene]cyclohexa-2,4-dien-1-imine
CID 176962375
Ethyl-(3,5,5-trimethyl-cyclohex-2-enylidene)-amine
CID 11205971
3,5,5-trimethyl-N-(2-methylpropyl)cyclohex-2-en-1-imine
CID 70516911
N,2,5,5-tetramethylcyclohex-2-en-1-imine
CID 86038796
1-[6-(2-fluoro-3-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]-N-[(E)-2-fluoroprop-1-enyl]ethanimine
CID 142357536
(1Z)-3,5,5-Trimethyl-N-(prop-2-en-1-yl)cyclohex-2-en-1-imine
CID 238062
5-(2,3-dimethylbutan-2-yl)-2H-benzimidazole
CID 59568708
(6Z)-6-[(2,4-dimethylcyclobutyl)methylidene]-N-methylcyclohexa-2,4-dien-1-imine
CID 68261447
N,3,5,5-tetramethylcyclohex-2-en-1-imine
CID 70518167
3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 88673397
(6Z)-N-methyl-2-propan-2-yl-6-prop-2-enylidenecyclohexan-1-imine
CID 88874929
1-[6-(3,6-dimethylideneoct-4-en-2-yl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
CID 90743390

Frequently Asked Questions

What is the IUPAC name of 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine?
The IUPAC name of 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine (CID 142922304) is 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine.
What is the SMILES notation for 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine?
The canonical SMILES for 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine is C=CCCC1C=c2ccccc2=C/C(=N\C)C1(C)C.
What is the InChIKey of 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine?
The InChIKey is MDGMRVWOWVQCOU-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H23N/c1-5-6-11-16-12-14-9-7-8-10-15(14)13-17(19-4)18(16,2)3/h5,7-10,12-13,16H,1,6,11H2,2-4H3/b19-17+.
What are the key properties of 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine?
8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine has a molecular weight of 253.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-enyl-N,7,7-trimethyl-8H-benzo[7]annulen-6-imine is sourced from PubChem (CID 142922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).