1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one

C17H26N2O2 — CID 120808139

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
SMILESCC(CCOc1ccccc1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H26N2O2/c1-14(8-11-21-15-6-4-3-5-7-15)16(20)19-10-9-17(2,12-18)13-19/h3-7,14H,8-13,18H2,1-2H3
InChIKeyNRDROTBFGQWBRM-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.29
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one (PubChem CID 120808139) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
PubChem CID120808139
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
SMILESCC(CCOc1ccccc1)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H26N2O2/c1-14(8-11-21-15-6-4-3-5-7-15)16(20)19-10-9-17(2,12-18)13-19/h3-7,14H,8-13,18H2,1-2H3
InChIKeyNRDROTBFGQWBRM-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 120807119
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 120807539
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 120808963

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one (CID 120808139) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one is CC(CCOc1ccccc1)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
The InChIKey is NRDROTBFGQWBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(8-11-21-15-6-4-3-5-7-15)16(20)19-10-9-17(2,12-18)13-19/h3-7,14H,8-13,18H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one is sourced from PubChem (CID 120808139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).