(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine

C18H21NO2 — CID 171230009

IUPAC(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C18H21NO2/c1-3-16(19)15-10-11-17(18(12-15)20-4-2)21-13-14-8-6-5-7-9-14/h3,5-12,16H,1,4,13,19H2,2H3/t16-/m0/s1
InChIKeyJSMSUAOTZIJFDU-INIZCTEOSA-N
MW283.37 g/mol
LogP3.85
Rot. Bonds7

About (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine (PubChem CID 171230009) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
PubChem CID171230009
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C18H21NO2/c1-3-16(19)15-10-11-17(18(12-15)20-4-2)21-13-14-8-6-5-7-9-14/h3,5-12,16H,1,4,13,19H2,2H3/t16-/m0/s1
InChIKeyJSMSUAOTZIJFDU-INIZCTEOSA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.85
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-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171232603
1-(3,4-diethoxyphenyl)prop-2-en-1-amine
CID 105000806
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine (CID 171230009) is (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine is C=C[C@H](N)c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine?
The InChIKey is JSMSUAOTZIJFDU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-16(19)15-10-11-17(18(12-15)20-4-2)21-13-14-8-6-5-7-9-14/h3,5-12,16H,1,4,13,19H2,2H3/t16-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine?
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine has a molecular weight of 283.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 171230009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).