(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

C22H33NO3 — CID 51683629

IUPAC(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNC[C@@H](O)COCC2=CC[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C22H33NO3/c1-22(2)18-7-6-17(21(22)12-18)14-26-15-19(24)13-23-11-10-16-4-8-20(25-3)9-5-16/h4-6,8-9,18-19,21,23-24H,7,10-15H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyWLNQZNJOYYZTHB-SFHLNBCPSA-N
MW359.51 g/mol
LogP3.20
Rot. Bonds10

About (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (PubChem CID 51683629) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
PubChem CID51683629
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNC[C@@H](O)COCC2=CC[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C22H33NO3/c1-22(2)18-7-6-17(21(22)12-18)14-26-15-19(24)13-23-11-10-16-4-8-20(25-3)9-5-16/h4-6,8-9,18-19,21,23-24H,7,10-15H2,1-3H3/t18-,19-,21-/m1/s1
InChIKeyWLNQZNJOYYZTHB-SFHLNBCPSA-N
XLogP3.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11924095
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 2101305
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 7809926
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 4000512
(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
(2R)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 6591127
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
methyl 3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 115123423
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (CID 51683629) is (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNC[C@@H](O)COCC2=CC[C@@H]3C[C@H]2C3(C)C)cc1.
What is the InChIKey of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is WLNQZNJOYYZTHB-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H33NO3/c1-22(2)18-7-6-17(21(22)12-18)14-26-15-19(24)13-23-11-10-16-4-8-20(25-3)9-5-16/h4-6,8-9,18-19,21,23-24H,7,10-15H2,1-3H3/t18-,19-,21-/m1/s1.
What are the key properties of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 359.51 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 51683629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).