3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol

C12H17NO — CID 166990528

IUPAC3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol
SMILESCC/C=N/C1=C(O)CC=CC=C1CC
InChIInChI=1S/C12H17NO/c1-3-9-13-12-10(4-2)7-5-6-8-11(12)14/h5-7,9,14H,3-4,8H2,1-2H3/b13-9+
InChIKeyIQCWAVXSUWTLLG-UKTHLTGXSA-N
MW191.27 g/mol
LogP3.53
Rot. Bonds3

About 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol

3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol (PubChem CID 166990528) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol
PubChem CID166990528
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol
SMILESCC/C=N/C1=C(O)CC=CC=C1CC
InChIInChI=1S/C12H17NO/c1-3-9-13-12-10(4-2)7-5-6-8-11(12)14/h5-7,9,14H,3-4,8H2,1-2H3/b13-9+
InChIKeyIQCWAVXSUWTLLG-UKTHLTGXSA-N
XLogP3.53
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(7-ethylcyclohepta-1,3,6-trien-1-yl)ethanimine
CID 178128673
3-ethyl-2-propylcyclohepta-1,3,5-triene
CID 143180914
7-ethyl-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 162765206
1-ethylcyclopenta-1,3-diene
CID 528166
bis(1-ethylcyclopenta-1,3-diene);ruthenium
CID 12730332
N-butyl-1-cyclopenta-1,3-dien-1-ylmethanimine
CID 163616597
1-(1,2,2-trideuterioethenyl)cyclopenta-1,3-diene
CID 154710057
2-(bromomethyl)cyclohexa-2,4-diene-1-thione
CID 87605070
cyclopenta-1,3-dien-1-ol;niobium
CID 174382508
1-(2-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene
CID 12744927
6-ethylcyclohexa-1,3-dien-1-ol
CID 143062625
2-ethyl-4H-pyran-3-ol
CID 141264885

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol?
The IUPAC name of 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol (CID 166990528) is 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol.
What is the SMILES notation for 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol?
The canonical SMILES for 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol is CC/C=N/C1=C(O)CC=CC=C1CC.
What is the InChIKey of 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol?
The InChIKey is IQCWAVXSUWTLLG-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-9-13-12-10(4-2)7-5-6-8-11(12)14/h5-7,9,14H,3-4,8H2,1-2H3/b13-9+.
What are the key properties of 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol?
3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol has a molecular weight of 191.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(propylideneamino)cyclohepta-1,3,5-trien-1-ol is sourced from PubChem (CID 166990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).