(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine

C17H23N — CID 142002547

IUPAC(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine
SMILESC/C=C\C=N\C1=CCCC2C=C(C)C=CC2(C)C1
InChIInChI=1S/C17H23N/c1-4-5-11-18-16-8-6-7-15-12-14(2)9-10-17(15,3)13-16/h4-5,8-12,15H,6-7,13H2,1-3H3/b5-4-,18-11+
InChIKeyHNQRXRPCAXUJEZ-WZKSGQFBSA-N
MW241.38 g/mol
LogP4.84
Rot. Bonds2

About (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine

(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine (PubChem CID 142002547) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine
PubChem CID142002547
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine
SMILESC/C=C\C=N\C1=CCCC2C=C(C)C=CC2(C)C1
InChIInChI=1S/C17H23N/c1-4-5-11-18-16-8-6-7-15-12-14(2)9-10-17(15,3)13-16/h4-5,8-12,15H,6-7,13H2,1-3H3/b5-4-,18-11+
InChIKeyHNQRXRPCAXUJEZ-WZKSGQFBSA-N
XLogP4.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine with MolForge

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Related Compounds

N-(2-ethyl-3,3,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
CID 67968391
2,5-dimethyl-5-[(Z)-prop-1-enyl]-8-azatricyclo[5.4.0.01,4]undeca-6,8,10-triene
CID 71053974
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
6-(2,2-Dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene
CID 90747631
3-methyl-2-(3-methylheptyl)-4H-azepine
CID 90756270
3-Ethyl-3,7-dimethyl-4,5,8,9-tetrahydro-1-benzazepine
CID 90906755
3,5-Dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
CID 91138427
N-[6-but-1-en-2-yl-3-methylidene-4-(3-methylpentan-3-yl)undec-6-enyl]prop-2-en-1-imine
CID 91378339
(5S)-5-methyl-5,6-dihydro-4aH-cyclohepta[b]pyridine
CID 118047640
2,3-Diethyl-2,3,5-trimethyl-6-methylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123157647
4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine
CID 123304110
6-methyl-6,7,8,9-tetrahydro-3H-1-benzazepine
CID 123432048

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine?
The IUPAC name of (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine (CID 142002547) is (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine is C/C=C\C=N\C1=CCCC2C=C(C)C=CC2(C)C1.
What is the InChIKey of (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine?
The InChIKey is HNQRXRPCAXUJEZ-WZKSGQFBSA-N. The full InChI is InChI=1S/C17H23N/c1-4-5-11-18-16-8-6-7-15-12-14(2)9-10-17(15,3)13-16/h4-5,8-12,15H,6-7,13H2,1-3H3/b5-4-,18-11+.
What are the key properties of (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine?
(Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine has a molecular weight of 241.38 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,4a-dimethyl-5,8,9,9a-tetrahydrobenzo[7]annulen-6-yl)but-2-en-1-imine is sourced from PubChem (CID 142002547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).