6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine

C14H21N — CID 91352755

IUPAC6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1/C2=CCC=CC2CCCC1CCC
InChIInChI=1S/C14H21N/c1-2-6-12-9-5-8-11-7-3-4-10-13(11)14(12)15/h3,7,10-12,15H,2,4-6,8-9H2,1H3/b15-14+
InChIKeyGANSUYMDJYHXRR-CCEZHUSRSA-N
MW203.33 g/mol
LogP4.11
Rot. Bonds2

About 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine

6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine (PubChem CID 91352755) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine.

Molecular Properties

Compound Name6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine
PubChem CID91352755
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1/C2=CCC=CC2CCCC1CCC
InChIInChI=1S/C14H21N/c1-2-6-12-9-5-8-11-7-3-4-10-13(11)14(12)15/h3,7,10-12,15H,2,4-6,8-9H2,1H3/b15-14+
InChIKeyGANSUYMDJYHXRR-CCEZHUSRSA-N
XLogP4.11
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.11
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 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine with MolForge

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Related Compounds

3-Ethylidene-6-fluoro-6-methyl-5-prop-1-en-2-yloctan-2-imine
CID 91340707
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
1-Cyclohexyl-imino-2-butene
CID 129765474
3,5-Dimethylcyclohex-2-en-1-imine
CID 12562472
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
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
2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
2-Butan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69931975
2-Heptan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69973378
(4R)-2-[(1S)-cyclohex-2-en-1-yl]-2,4-dimethylhexan-3-imine
CID 87279105
(4S)-2-cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 87279106

Frequently Asked Questions

What is the IUPAC name of 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine?
The IUPAC name of 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine (CID 91352755) is 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine.
What is the SMILES notation for 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine?
The canonical SMILES for 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine is [H]/N=C1/C2=CCC=CC2CCCC1CCC.
What is the InChIKey of 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine?
The InChIKey is GANSUYMDJYHXRR-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H21N/c1-2-6-12-9-5-8-11-7-3-4-10-13(11)14(12)15/h3,7,10-12,15H,2,4-6,8-9H2,1H3/b15-14+.
What are the key properties of 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine?
6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine has a molecular weight of 203.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-3,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-imine is sourced from PubChem (CID 91352755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).