N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride

C16H26ClNO2 — CID 17213427

IUPACN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
SMILESC=CCc1cc(CNC(C)C)cc(OC)c1OCC.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-6-8-14-9-13(11-17-12(3)4)10-15(18-5)16(14)19-7-2;/h6,9-10,12,17H,1,7-8,11H2,2-5H3;1H
InChIKeyITAQGSZCJWSFMD-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.74
Rot. Bonds8

About N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride

N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride (PubChem CID 17213427) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
PubChem CID17213427
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
SMILESC=CCc1cc(CNC(C)C)cc(OC)c1OCC.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-6-8-14-9-13(11-17-12(3)4)10-15(18-5)16(14)19-7-2;/h6,9-10,12,17H,1,7-8,11H2,2-5H3;1H
InChIKeyITAQGSZCJWSFMD-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.74
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

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]cyclohexanamine;hydrochloride
CID 17213329
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
CID 17214431
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
CID 17208796
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylpropan-1-amine
CID 86941425

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride (CID 17213427) is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride is C=CCc1cc(CNC(C)C)cc(OC)c1OCC.Cl.
What is the InChIKey of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride?
The InChIKey is ITAQGSZCJWSFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-6-8-14-9-13(11-17-12(3)4)10-15(18-5)16(14)19-7-2;/h6,9-10,12,17H,1,7-8,11H2,2-5H3;1H.
What are the key properties of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride?
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 17213427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).