(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C19H29NO2 — CID 135114982

IUPAC(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCc1cccc(OCCN(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C19H29NO2/c1-13-5-4-6-19(14(13)2)22-8-7-20(3)17-9-15-11-18(21)12-16(15)10-17/h4-6,15-18,21H,7-12H2,1-3H3/t15-,16+,17?,18?
InChIKeyDRAVWUBMISWLPX-OQSMONGASA-N
MW303.45 g/mol
LogP3.16
Rot. Bonds5

About (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 135114982) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID135114982
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCc1cccc(OCCN(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C19H29NO2/c1-13-5-4-6-19(14(13)2)22-8-7-20(3)17-9-15-11-18(21)12-16(15)10-17/h4-6,15-18,21H,7-12H2,1-3H3/t15-,16+,17?,18?
InChIKeyDRAVWUBMISWLPX-OQSMONGASA-N
XLogP3.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-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

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide
CID 134707544
1-[2-(2,3-dimethylphenoxy)ethyl]-1-methylhydrazine
CID 82281839
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
4-N-methyl-4-N-[2-(2-methylphenoxy)ethyl]cyclohexane-1,4-diamine
CID 79121489
3-(2,3-dimethylphenoxy)propanethioamide
CID 7745565
3-(2,3-dimethylphenoxy)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119444434
3-(2,3-dimethylphenoxy)-N-(4-hydroxycyclohexyl)propanamide
CID 43417399
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
N-[2-(2,6-dimethylphenoxy)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120966598
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
N-cyclopentyl-3-(2,3-dimethylphenoxy)propanamide
CID 60737583
(3aR,6aS)-5-N-[(2,3-dimethylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135099440

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 135114982) is (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is Cc1cccc(OCCN(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C.
What is the InChIKey of (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is DRAVWUBMISWLPX-OQSMONGASA-N. The full InChI is InChI=1S/C19H29NO2/c1-13-5-4-6-19(14(13)2)22-8-7-20(3)17-9-15-11-18(21)12-16(15)10-17/h4-6,15-18,21H,7-12H2,1-3H3/t15-,16+,17?,18?.
What are the key properties of (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 303.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 135114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).