(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C24H31NO2 — CID 135113635

IUPAC(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccc(OCCc2ccccc2)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C24H31NO2/c1-25(22-13-20-15-23(26)16-21(20)14-22)17-19-7-9-24(10-8-19)27-12-11-18-5-3-2-4-6-18/h2-10,20-23,26H,11-17H2,1H3/t20-,21+,22?,23?
InChIKeyHRSSYQKDWSVSDZ-OIRDZHBESA-N
MW365.52 g/mol
LogP4.29
Rot. Bonds7

About (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 135113635) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID135113635
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccc(OCCc2ccccc2)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C24H31NO2/c1-25(22-13-20-15-23(26)16-21(20)14-22)17-19-7-9-24(10-8-19)27-12-11-18-5-3-2-4-6-18/h2-10,20-23,26H,11-17H2,1H3/t20-,21+,22?,23?
InChIKeyHRSSYQKDWSVSDZ-OIRDZHBESA-N
XLogP4.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Related Compounds

1-(2-phenylethoxy)-4-propylbenzene
CID 70483798
butane;1-(2-phenylethoxy)-4-propylbenzene
CID 142957775
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CID 67328116
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
N-[[4-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366707
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
bis[4-(2-phenoxyethyl)phenyl]iodanium
CID 178069647
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
N-(3-methylbut-2-enyl)-N-[(4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 174510501

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 135113635) is (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(Cc1ccc(OCCc2ccccc2)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is HRSSYQKDWSVSDZ-OIRDZHBESA-N. The full InChI is InChI=1S/C24H31NO2/c1-25(22-13-20-15-23(26)16-21(20)14-22)17-19-7-9-24(10-8-19)27-12-11-18-5-3-2-4-6-18/h2-10,20-23,26H,11-17H2,1H3/t20-,21+,22?,23?.
What are the key properties of (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 365.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[methyl-[[4-(2-phenylethoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 135113635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).