3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol

C12H21NO2 — CID 70993969

IUPAC3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol
SMILESCCOC(O)CCNCC1=CCCC=C1
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,12-14H,2-3,5,8-10H2,1H3
InChIKeyCUCHYNSZTPTFAA-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.60
Rot. Bonds7

About 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol

3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol (PubChem CID 70993969) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol
PubChem CID70993969
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol
SMILESCCOC(O)CCNCC1=CCCC=C1
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,12-14H,2-3,5,8-10H2,1H3
InChIKeyCUCHYNSZTPTFAA-UHFFFAOYSA-N
XLogP1.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol (CID 70993969) is 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol is CCOC(O)CCNCC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol?
The InChIKey is CUCHYNSZTPTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h4,6-7,12-14H,2-3,5,8-10H2,1H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol?
3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol has a molecular weight of 211.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol is sourced from PubChem (CID 70993969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).