6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine

C18H36N2 — CID 102728574

IUPAC6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
SMILESCCCNCCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-2-13-19-14-7-3-4-8-15-20-16-9-11-17-10-5-6-12-18(17)20/h17-19H,2-16H2,1H3/t17-,18-/m1/s1
InChIKeyROBSKFUZAIAHHM-QZTJIDSGSA-N
MW280.50 g/mol
LogP4.20
Rot. Bonds9

About 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine (PubChem CID 102728574) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine.

Molecular Properties

Compound Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
PubChem CID102728574
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
SMILESCCCNCCCCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-2-13-19-14-7-3-4-8-15-20-16-9-11-17-10-5-6-12-18(17)20/h17-19H,2-16H2,1H3/t17-,18-/m1/s1
InChIKeyROBSKFUZAIAHHM-QZTJIDSGSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
3-(2-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 43193223
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
2-(2-cyclopentylpyrrolidin-1-yl)-N-(2-ethoxyethyl)ethanamine
CID 62553906
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
CID 102728652
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 65322248
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-methyl-N-propylpentan-1-amine
CID 63494602

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine?
The IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine (CID 102728574) is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine.
What is the SMILES notation for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine?
The canonical SMILES for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine is CCCNCCCCCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine?
The InChIKey is ROBSKFUZAIAHHM-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H36N2/c1-2-13-19-14-7-3-4-8-15-20-16-9-11-17-10-5-6-12-18(17)20/h17-19H,2-16H2,1H3/t17-,18-/m1/s1.
What are the key properties of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine?
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine has a molecular weight of 280.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine is sourced from PubChem (CID 102728574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).