2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol

C18H30N2O3 — CID 17214431

IUPAC2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
SMILESC=CCc1cc(CNCCCNCCO)cc(OC)c1OCC
InChIInChI=1S/C18H30N2O3/c1-4-7-16-12-15(13-17(22-3)18(16)23-5-2)14-20-9-6-8-19-10-11-21/h4,12-13,19-21H,1,5-11,14H2,2-3H3
InChIKeyXVUDTVVAVPMQKI-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.88
Rot. Bonds13

About 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol

2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol (PubChem CID 17214431) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
PubChem CID17214431
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
SMILESC=CCc1cc(CNCCCNCCO)cc(OC)c1OCC
InChIInChI=1S/C18H30N2O3/c1-4-7-16-12-15(13-17(22-3)18(16)23-5-2)14-20-9-6-8-19-10-11-21/h4,12-13,19-21H,1,5-11,14H2,2-3H3
InChIKeyXVUDTVVAVPMQKI-UHFFFAOYSA-N
XLogP1.88
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
CID 17208796
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol (CID 17214431) is 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol is C=CCc1cc(CNCCCNCCO)cc(OC)c1OCC.
What is the InChIKey of 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol?
The InChIKey is XVUDTVVAVPMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-7-16-12-15(13-17(22-3)18(16)23-5-2)14-20-9-6-8-19-10-11-21/h4,12-13,19-21H,1,5-11,14H2,2-3H3.
What are the key properties of 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol?
2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol has a molecular weight of 322.45 g/mol, XLogP of 1.88, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol is sourced from PubChem (CID 17214431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).