4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine

C13H24N2 — CID 77110447

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
SMILESNCC=CCN1CCCC2CCCCC21
InChIInChI=1S/C13H24N2/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11,14H2
InChIKeySIDMBTPSCMRJEL-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.16
Rot. Bonds3

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine (PubChem CID 77110447) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
PubChem CID77110447
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine
SMILESNCC=CCN1CCCC2CCCCC21
InChIInChI=1S/C13H24N2/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11,14H2
InChIKeySIDMBTPSCMRJEL-UHFFFAOYSA-N
XLogP2.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]but-2-en-1-amine
CID 131245397
1-(4-chlorobut-2-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 77051233
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
(2-cyclopropylpyrrolidin-1-yl)methanamine
CID 174481427
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
CID 82749846
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)cyclopropyl]methanamine
CID 115453680
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 102726837
1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
1-[(2-cyclopentylpyrrolidin-1-yl)methyl]cyclopropan-1-amine
CID 65459564
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)cyclopropan-1-amine
CID 65459333
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)butan-1-amine
CID 65228222

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine (CID 77110447) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine is NCC=CCN1CCCC2CCCCC21.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine?
The InChIKey is SIDMBTPSCMRJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c14-9-3-4-10-15-11-5-7-12-6-1-2-8-13(12)15/h3-4,12-13H,1-2,5-11,14H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine has a molecular weight of 208.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-en-1-amine is sourced from PubChem (CID 77110447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).