1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol

C16H32N2O — CID 102725900

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(C)(O)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H32N2O/c1-13(2)17-11-16(3,19)12-18-10-6-8-14-7-4-5-9-15(14)18/h13-15,17,19H,4-12H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyNTUFDGYCFUNVBU-YGFGXBMJSA-N
MW268.44 g/mol
LogP2.39
Rot. Bonds5

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 102725900) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID102725900
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(C)(O)CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H32N2O/c1-13(2)17-11-16(3,19)12-18-10-6-8-14-7-4-5-9-15(14)18/h13-15,17,19H,4-12H2,1-3H3/t14-,15-,16?/m1/s1
InChIKeyNTUFDGYCFUNVBU-YGFGXBMJSA-N
XLogP2.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 102728264
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-amino-2-methylpropan-2-ol
CID 102728937
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 113335634
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 102727949
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,3-dimethyl-N-propylbutan-2-amine
CID 66454058
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 102728025
1-(4-cyclopentylpiperazin-1-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 66335773
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,3,3-trimethylbutan-2-amine
CID 102726837
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 62258697
2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-methyl-N-propylpentan-1-amine
CID 63494602
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methylbutan-2-amine
CID 79811502

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol (CID 102725900) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(C)(O)CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NTUFDGYCFUNVBU-YGFGXBMJSA-N. The full InChI is InChI=1S/C16H32N2O/c1-13(2)17-11-16(3,19)12-18-10-6-8-14-7-4-5-9-15(14)18/h13-15,17,19H,4-12H2,1-3H3/t14-,15-,16?/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 268.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 102725900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).