3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol

C18H28NO2P — CID 145213155

IUPAC3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol
SMILESCCOc1cccc2c1CC1(N)CCC(CCC(O)P)C1C2
InChIInChI=1S/C18H28NO2P/c1-2-21-16-5-3-4-13-10-15-12(6-7-17(20)22)8-9-18(15,19)11-14(13)16/h3-5,12,15,17,20H,2,6-11,19,22H2,1H3
InChIKeyVGGNZPQQWZDNIR-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.88
Rot. Bonds5

About 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol

3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol (PubChem CID 145213155) has the molecular formula C18H28NO2P and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol.

Molecular Properties

Compound Name3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol
PubChem CID145213155
Molecular FormulaC18H28NO2P
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol
SMILESCCOc1cccc2c1CC1(N)CCC(CCC(O)P)C1C2
InChIInChI=1S/C18H28NO2P/c1-2-21-16-5-3-4-13-10-15-12(6-7-17(20)22)8-9-18(15,19)11-14(13)16/h3-5,12,15,17,20H,2,6-11,19,22H2,1H3
InChIKeyVGGNZPQQWZDNIR-UHFFFAOYSA-N
XLogP2.88
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(5-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl N,N-dimethylcarbamate
CID 90946427
4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butane-1,1-diol
CID 167179258
ethyl 2-[(6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 67613778
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid
CID 145213180
2-(2-ethoxyphenyl)-1,3-dihydroinden-2-amine
CID 62800564
(2-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanol
CID 65410998
2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
CID 144642167
2-(2-ethoxyphenyl)-3,4-dihydro-1H-naphthalen-2-amine
CID 62801884
(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-amine
CID 96753063
2-(1-aminocyclopentyl)-3-ethoxyphenol
CID 117316542

Frequently Asked Questions

What is the IUPAC name of 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol?
The IUPAC name of 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol (CID 145213155) is 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol.
What is the SMILES notation for 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol?
The canonical SMILES for 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol is CCOc1cccc2c1CC1(N)CCC(CCC(O)P)C1C2.
What is the InChIKey of 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol?
The InChIKey is VGGNZPQQWZDNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO2P/c1-2-21-16-5-3-4-13-10-15-12(6-7-17(20)22)8-9-18(15,19)11-14(13)16/h3-5,12,15,17,20H,2,6-11,19,22H2,1H3.
What are the key properties of 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol?
3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol has a molecular weight of 321.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-amino-5-ethoxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-1-yl)-1-phosphanylpropan-1-ol is sourced from PubChem (CID 145213155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).