1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one

C19H30N2O3 — CID 120805451

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
SMILESCOCCc1ccc(OCCCC(=O)N2CCC(C)(CN)C2)cc1
InChIInChI=1S/C19H30N2O3/c1-19(14-20)10-11-21(15-19)18(22)4-3-12-24-17-7-5-16(6-8-17)9-13-23-2/h5-8H,3-4,9-15,20H2,1-2H3
InChIKeySTFIFVWFRRNIFG-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.23
Rot. Bonds9

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one (PubChem CID 120805451) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
PubChem CID120805451
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
SMILESCOCCc1ccc(OCCCC(=O)N2CCC(C)(CN)C2)cc1
InChIInChI=1S/C19H30N2O3/c1-19(14-20)10-11-21(15-19)18(22)4-3-12-24-17-7-5-16(6-8-17)9-13-23-2/h5-8H,3-4,9-15,20H2,1-2H3
InChIKeySTFIFVWFRRNIFG-UHFFFAOYSA-N
XLogP2.23
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.23
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-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120803909
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-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one (CID 120805451) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one is COCCc1ccc(OCCCC(=O)N2CCC(C)(CN)C2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one?
The InChIKey is STFIFVWFRRNIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(14-20)10-11-21(15-19)18(22)4-3-12-24-17-7-5-16(6-8-17)9-13-23-2/h5-8H,3-4,9-15,20H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.23, 9 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-[4-(2-methoxyethyl)phenoxy]butan-1-one is sourced from PubChem (CID 120805451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).