1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride

C18H29ClN2O3 — CID 120810370

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
SMILESCCOc1ccccc1OCCCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-3-22-15-7-4-5-8-16(15)23-12-6-9-17(21)20-11-10-18(2,13-19)14-20;/h4-5,7-8H,3,6,9-14,19H2,1-2H3;1H
InChIKeyOWDKJMOYFQZDIG-UHFFFAOYSA-N
MW356.89 g/mol
LogP2.86
Rot. Bonds8

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride (PubChem CID 120810370) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
PubChem CID120810370
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
SMILESCCOc1ccccc1OCCCC(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-3-22-15-7-4-5-8-16(15)23-12-6-9-17(21)20-11-10-18(2,13-19)14-20;/h4-5,7-8H,3,6,9-14,19H2,1-2H3;1H
InChIKeyOWDKJMOYFQZDIG-UHFFFAOYSA-N
XLogP2.86
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one;hydrochloride
CID 120808590
1-[4-(2-ethoxyphenoxy)butanoyl]-3-fluoropyrrolidine-3-carboxamide
CID 154755288
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120807560
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 120810336
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
CID 107160140
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride (CID 120810370) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride is CCOc1ccccc1OCCCC(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride?
The InChIKey is OWDKJMOYFQZDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-3-22-15-7-4-5-8-16(15)23-12-6-9-17(21)20-11-10-18(2,13-19)14-20;/h4-5,7-8H,3,6,9-14,19H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 120810370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).