1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one

C16H22N2O2 — CID 120807183

IUPAC1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-14(19)12-4-6-13(7-5-12)15(20)18-9-8-16(2,10-17)11-18/h4-7H,3,8-11,17H2,1-2H3
InChIKeySIMQYMPZOSMYJP-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.09
Rot. Bonds4

About 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one

1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one (PubChem CID 120807183) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
PubChem CID120807183
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-14(19)12-4-6-13(7-5-12)15(20)18-9-8-16(2,10-17)11-18/h4-7H,3,8-11,17H2,1-2H3
InChIKeySIMQYMPZOSMYJP-UHFFFAOYSA-N
XLogP2.09
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one (CID 120807183) is 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one is CCC(=O)c1ccc(C(=O)N2CCC(C)(CN)C2)cc1.
What is the InChIKey of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one?
The InChIKey is SIMQYMPZOSMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-14(19)12-4-6-13(7-5-12)15(20)18-9-8-16(2,10-17)11-18/h4-7H,3,8-11,17H2,1-2H3.
What are the key properties of 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one?
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one is sourced from PubChem (CID 120807183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).