1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine

C14H20N2 — CID 123691188

IUPAC1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine
SMILES[H]/N=C(\C)C1=CCCC2=C1C1CCNC1CC2
InChIInChI=1S/C14H20N2/c1-9(15)11-4-2-3-10-5-6-13-12(14(10)11)7-8-16-13/h4,12-13,15-16H,2-3,5-8H2,1H3/b15-9+
InChIKeyMQSUREVVJVNQIW-OQLLNIDSSA-N
MW216.33 g/mol
LogP2.81
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine

1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine (PubChem CID 123691188) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine
PubChem CID123691188
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine
SMILES[H]/N=C(\C)C1=CCCC2=C1C1CCNC1CC2
InChIInChI=1S/C14H20N2/c1-9(15)11-4-2-3-10-5-6-13-12(14(10)11)7-8-16-13/h4,12-13,15-16H,2-3,5-8H2,1H3/b15-9+
InChIKeyMQSUREVVJVNQIW-OQLLNIDSSA-N
XLogP2.81
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 88769149
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2-[(2S)-pyrrolidin-2-yl]-3a,7a-dihydro-3H-indole
CID 123606898
2,6-Dimethyl-4-(pyrrolidin-3-ylmethyl)-2,3-dihydropyridine
CID 135135116
11-(Cyclopropylmethyl)-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene
CID 163454198
(Z)-3-(2-azabicyclo[2.2.1]hept-5-en-6-yl)-N-ethylpent-3-en-2-imine;ethane
CID 177350749
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine (CID 123691188) is 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine is [H]/N=C(\C)C1=CCCC2=C1C1CCNC1CC2.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine?
The InChIKey is MQSUREVVJVNQIW-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H20N2/c1-9(15)11-4-2-3-10-5-6-13-12(14(10)11)7-8-16-13/h4,12-13,15-16H,2-3,5-8H2,1H3/b15-9+.
What are the key properties of 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine?
1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine has a molecular weight of 216.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,9b-octahydro-1H-benzo[e]indol-9-yl)ethanimine is sourced from PubChem (CID 123691188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).