1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one

C16H24N2O2 — CID 120806953

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C16H24N2O2/c1-13-4-3-5-14(10-13)20-9-6-15(19)18-8-7-16(2,11-17)12-18/h3-5,10H,6-9,11-12,17H2,1-2H3
InChIKeyMZZDLCGFIVPJDO-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.96
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one (PubChem CID 120806953) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
PubChem CID120806953
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C16H24N2O2/c1-13-4-3-5-14(10-13)20-9-6-15(19)18-8-7-16(2,11-17)12-18/h3-5,10H,6-9,11-12,17H2,1-2H3
InChIKeyMZZDLCGFIVPJDO-UHFFFAOYSA-N
XLogP1.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120807560
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 120771375
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one (CID 120806953) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one is Cc1cccc(OCCC(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
The InChIKey is MZZDLCGFIVPJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-4-3-5-14(10-13)20-9-6-15(19)18-8-7-16(2,11-17)12-18/h3-5,10H,6-9,11-12,17H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.96, 5 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]-3-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 120806953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).