N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine

C17H35N3 — CID 102728652

IUPACN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H35N3/c1-3-19(4-2)14-11-18-12-15-20-13-7-9-16-8-5-6-10-17(16)20/h16-18H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyAWXNWCPPWBAHEV-IAGOWNOFSA-N
MW281.49 g/mol
LogP2.57
Rot. Bonds8

About N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine

N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 102728652) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
PubChem CID102728652
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H35N3/c1-3-19(4-2)14-11-18-12-15-20-13-7-9-16-8-5-6-10-17(16)20/h16-18H,3-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyAWXNWCPPWBAHEV-IAGOWNOFSA-N
XLogP2.57
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine with MolForge

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Related Compounds

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
2-(2-cyclopentylpyrrolidin-1-yl)-N-(2-ethoxyethyl)ethanamine
CID 62553906
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 65322248
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2-methylcyclohexan-1-amine
CID 63503409
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62554565
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-methylethanamine
CID 65320984
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 82752119
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine
CID 102728648
4-[1-[2-(diethylamino)ethyl]piperidin-2-yl]pyrrolidin-2-one
CID 86785110

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of 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) is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is AWXNWCPPWBAHEV-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H35N3/c1-3-19(4-2)14-11-18-12-15-20-13-7-9-16-8-5-6-10-17(16)20/h16-18H,3-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine?
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 281.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 102728652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).