N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

C22H27ClN2O2 — CID 17295573

IUPACN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESC=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OCC.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-3-13-26-21-10-9-17(14-22(21)25-4-2)15-23-12-11-18-16-24-20-8-6-5-7-19(18)20;/h3,5-10,14,16,23-24H,1,4,11-13,15H2,2H3;1H
InChIKeyKFYDTVACZBKGGJ-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.89
Rot. Bonds10

About N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (PubChem CID 17295573) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
PubChem CID17295573
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
SMILESC=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OCC.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-3-13-26-21-10-9-17(14-22(21)25-4-2)15-23-12-11-18-16-24-20-8-6-5-7-19(18)20;/h3,5-10,14,16,23-24H,1,4,11-13,15H2,2H3;1H
InChIKeyKFYDTVACZBKGGJ-UHFFFAOYSA-N
XLogP4.89
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 163332931
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 119106557
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17333202
2-(1H-indol-3-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17294634
N-[(2-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 6458900
2-(1H-indol-3-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294280
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine chloride
CID 53351006
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 17295190
2-(1H-indol-3-yl)ethyl-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]azanium
CID 7248572
N-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)methanamine
CID 2213977
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720793

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride (CID 17295573) is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is C=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OCC.Cl.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
The InChIKey is KFYDTVACZBKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-3-13-26-21-10-9-17(14-22(21)25-4-2)15-23-12-11-18-16-24-20-8-6-5-7-19(18)20;/h3,5-10,14,16,23-24H,1,4,11-13,15H2,2H3;1H.
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride?
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 17295573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).