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

C17H27NO2 — CID 17213374

IUPACN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
SMILESC=CCc1cc(CNC(C)CC)cc(OC)c1OCC
InChIInChI=1S/C17H27NO2/c1-6-9-15-10-14(12-18-13(4)7-2)11-16(19-5)17(15)20-8-3/h6,10-11,13,18H,1,7-9,12H2,2-5H3
InChIKeyNFMHOIILBICKAL-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.71
Rot. Bonds9

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

N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine (PubChem CID 17213374) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
PubChem CID17213374
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
SMILESC=CCc1cc(CNC(C)CC)cc(OC)c1OCC
InChIInChI=1S/C17H27NO2/c1-6-9-15-10-14(12-18-13(4)7-2)11-16(19-5)17(15)20-8-3/h6,10-11,13,18H,1,7-9,12H2,2-5H3
InChIKeyNFMHOIILBICKAL-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.71
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]propan-2-amine;hydrochloride
CID 17213427
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]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]cyclohexanamine;hydrochloride
CID 17213329
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]-2-methylaniline
CID 126127366
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylpropan-1-amine
CID 86941425
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
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]-1-(furan-2-yl)methanamine
CID 17213414
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine (CID 17213374) is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine is C=CCc1cc(CNC(C)CC)cc(OC)c1OCC.
What is the InChIKey of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine?
The InChIKey is NFMHOIILBICKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-9-15-10-14(12-18-13(4)7-2)11-16(19-5)17(15)20-8-3/h6,10-11,13,18H,1,7-9,12H2,2-5H3.
What are the key properties of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine?
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.71, 9 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]butan-2-amine is sourced from PubChem (CID 17213374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).