1-(3,4-diethoxyphenyl)prop-2-en-1-amine

C13H19NO2 — CID 105000806

IUPAC1-(3,4-diethoxyphenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H19NO2/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9,11H,1,5-6,14H2,2-3H3
InChIKeyMRLMSCAAAYQJOK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.67
Rot. Bonds6

About 1-(3,4-diethoxyphenyl)prop-2-en-1-amine

1-(3,4-diethoxyphenyl)prop-2-en-1-amine (PubChem CID 105000806) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)prop-2-en-1-amine
PubChem CID105000806
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(3,4-diethoxyphenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C13H19NO2/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9,11H,1,5-6,14H2,2-3H3
InChIKeyMRLMSCAAAYQJOK-UHFFFAOYSA-N
XLogP2.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171230009
(1S)-1-(3-ethoxyphenyl)prop-2-en-1-amine
CID 171225218
(1S)-1-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171232603
1-(3,4-diethoxyphenyl)-2-methoxybutan-1-amine
CID 116715145
1-(6-ethoxy-3-pyridinyl)prop-2-en-1-amine
CID 55294382
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171210798
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
1-(3,4-diethoxyphenyl)hex-5-enylhydrazine
CID 105311210
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
2-[1-(3,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83923547

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of 1-(3,4-diethoxyphenyl)prop-2-en-1-amine (CID 105000806) is 1-(3,4-diethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)prop-2-en-1-amine is C=CC(N)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)prop-2-en-1-amine?
The InChIKey is MRLMSCAAAYQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h4,7-9,11H,1,5-6,14H2,2-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)prop-2-en-1-amine?
1-(3,4-diethoxyphenyl)prop-2-en-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 105000806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).