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

C17H26N2O — CID 102725506

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
SMILESNc1cccc(C(O)CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H26N2O/c18-15-8-3-6-14(11-15)17(20)12-19-10-4-7-13-5-1-2-9-16(13)19/h3,6,8,11,13,16-17,20H,1-2,4-5,7,9-10,12,18H2/t13-,16-,17?/m1/s1
InChIKeyZJKKLDRPPCKFPF-ZIAVVELASA-N
MW274.41 g/mol
LogP2.96
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol (PubChem CID 102725506) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
PubChem CID102725506
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol
SMILESNc1cccc(C(O)CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H26N2O/c18-15-8-3-6-14(11-15)17(20)12-19-10-4-7-13-5-1-2-9-16(13)19/h3,6,8,11,13,16-17,20H,1-2,4-5,7,9-10,12,18H2/t13-,16-,17?/m1/s1
InChIKeyZJKKLDRPPCKFPF-ZIAVVELASA-N
XLogP2.96
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-(3-aminophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 62264924
1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol
CID 81199297
1-(3-aminophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 62264397
1-(3-aminophenyl)-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethanol
CID 62264751
1-(3-aminophenyl)-2-(3-ethylpiperidin-1-yl)ethanol
CID 62265432
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-aminophenyl)ethanol
CID 79940161
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-bromophenyl)propan-1-ol
CID 102728348
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-ol
CID 102728352
1-(3-aminophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 79940896
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline
CID 65349982
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107522123
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol (CID 102725506) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol is Nc1cccc(C(O)CN2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol?
The InChIKey is ZJKKLDRPPCKFPF-ZIAVVELASA-N. The full InChI is InChI=1S/C17H26N2O/c18-15-8-3-6-14(11-15)17(20)12-19-10-4-7-13-5-1-2-9-16(13)19/h3,6,8,11,13,16-17,20H,1-2,4-5,7,9-10,12,18H2/t13-,16-,17?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol has a molecular weight of 274.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-aminophenyl)ethanol is sourced from PubChem (CID 102725506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).