1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane

C16H27NO — CID 142823073

IUPAC1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane
SMILESCC.CC(C(O)C1=CC=CC=CC1)N1CCCC1
InChIInChI=1S/C14H21NO.C2H6/c1-12(15-10-6-7-11-15)14(16)13-8-4-2-3-5-9-13;1-2/h2-5,8,12,14,16H,6-7,9-11H2,1H3;1-2H3
InChIKeyRCVNZSLSXZBECA-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.30
Rot. Bonds3

About 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane

1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane (PubChem CID 142823073) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane.

Molecular Properties

Compound Name1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane
PubChem CID142823073
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane
SMILESCC.CC(C(O)C1=CC=CC=CC1)N1CCCC1
InChIInChI=1S/C14H21NO.C2H6/c1-12(15-10-6-7-11-15)14(16)13-8-4-2-3-5-9-13;1-2/h2-5,8,12,14,16H,6-7,9-11H2,1H3;1-2H3
InChIKeyRCVNZSLSXZBECA-UHFFFAOYSA-N
XLogP3.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclopenta-1,3-dien-1-yl-2-(dipropylamino)ethanol;dibromozirconium
CID 88196841
Benzene;2-(dimethylamino)-1-(2-propylcyclopenta-1,3-dien-1-yl)ethanol;zirconium(2+)
CID 88374846
(3S,6R)-6-ethyl-1-methyl-4-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-3-ol
CID 117945283
1-Cyclohexa-1,5-dien-1-yl-2-pyrrolidin-1-ylpropan-1-ol
CID 118056216
4-Ethylidene-7-methyl-1-pyrrolidin-1-ylocta-5,7-dien-3-ol
CID 123772804
(3R,4E,6Z)-4-ethenyl-2-pyrrolidin-1-ylocta-4,6-dien-3-ol
CID 141912419
1-cyclohexylpyrrolidin-3-ol;ethane;methane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol
CID 142966055
4,5-Bis(ethenyl)-2-ethyl-1-methyl-2,3-dihydropyrrol-3-ol;ethane
CID 144527631
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395497
(E)-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-ol
CID 162375504
(1S)-1-cyclohepta-1,3,5-trien-1-yl-2-(dimethylamino)propan-1-ol
CID 163955636
1-(1-Cyclohexa-1,5-dien-1-ylpropan-2-yl)pyrrolidin-3-ol
CID 175415278

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane?
The IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane (CID 142823073) is 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane.
What is the SMILES notation for 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane?
The canonical SMILES for 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane is CC.CC(C(O)C1=CC=CC=CC1)N1CCCC1.
What is the InChIKey of 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane?
The InChIKey is RCVNZSLSXZBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-12(15-10-6-7-11-15)14(16)13-8-4-2-3-5-9-13;1-2/h2-5,8,12,14,16H,6-7,9-11H2,1H3;1-2H3.
What are the key properties of 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane?
1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane has a molecular weight of 249.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5-trien-1-yl-2-pyrrolidin-1-ylpropan-1-ol;ethane is sourced from PubChem (CID 142823073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).