4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine

C16H23N — CID 91076155

IUPAC4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine
SMILES[H]/N=C(\C)CCC1=CC(C)CC2=C(C=CCC2)C1
InChIInChI=1S/C16H23N/c1-12-9-14(8-7-13(2)17)11-16-6-4-3-5-15(16)10-12/h4,6,9,12,17H,3,5,7-8,10-11H2,1-2H3/b17-13+
InChIKeyPUSMAGHVUKNFAP-GHRIWEEISA-N
MW229.37 g/mol
LogP4.81
Rot. Bonds3

About 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine

4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine (PubChem CID 91076155) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine.

Molecular Properties

Compound Name4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine
PubChem CID91076155
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine
SMILES[H]/N=C(\C)CCC1=CC(C)CC2=C(C=CCC2)C1
InChIInChI=1S/C16H23N/c1-12-9-14(8-7-13(2)17)11-16-6-4-3-5-15(16)10-12/h4,6,9,12,17H,3,5,7-8,10-11H2,1-2H3/b17-13+
InChIKeyPUSMAGHVUKNFAP-GHRIWEEISA-N
XLogP4.81
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.81
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'}

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Related Compounds

(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine
CID 166989027
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
CID 162546879
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
(8Z,10Z)-tricyclo[10.4.0.03,8]hexadeca-1(16),4,6,8,10,14-hexaen-2-imine
CID 23051203
Tricyclo[10.4.0.04,9]hexadeca-1(16),6,8,10,14-pentaen-2-imine
CID 56995744
2-Ethyl-4-methylcyclohex-2-en-1-imine
CID 57087859
(3S)-3-(4-octylcyclohexa-2,4-dien-1-yl)cyclopentan-1-imine
CID 68219189
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378
(6Z)-2-ethyl-6-[(Z)-2-ethylbut-2-enylidene]cyclohexan-1-imine
CID 87690054

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine?
The IUPAC name of 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine (CID 91076155) is 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine.
What is the SMILES notation for 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine?
The canonical SMILES for 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine is [H]/N=C(\C)CCC1=CC(C)CC2=C(C=CCC2)C1.
What is the InChIKey of 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine?
The InChIKey is PUSMAGHVUKNFAP-GHRIWEEISA-N. The full InChI is InChI=1S/C16H23N/c1-12-9-14(8-7-13(2)17)11-16-6-4-3-5-15(16)10-12/h4,6,9,12,17H,3,5,7-8,10-11H2,1-2H3/b17-13+.
What are the key properties of 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine?
4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine has a molecular weight of 229.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-2,5,8,9-tetrahydro-1H-benzo[7]annulen-6-yl)butan-2-imine is sourced from PubChem (CID 91076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).