3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid

C16H24N2O2 — CID 79317422

IUPAC3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
SMILESCN1CCCC1CN(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-17-10-6-9-14(17)12-18(2)15(11-16(19)20)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyDYJSWYYCXTXHHR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.23
Rot. Bonds6

About 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid

3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 79317422) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
PubChem CID79317422
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
SMILESCN1CCCC1CN(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-17-10-6-9-14(17)12-18(2)15(11-16(19)20)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyDYJSWYYCXTXHHR-UHFFFAOYSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 79313149
3-[methyl(oxolan-2-ylmethyl)amino]-3-phenylpropanoic acid
CID 63073130
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
2-(2-hydroxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 80741271
1-(4-ethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303979
3-methyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]butanoic acid
CID 79314030
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropan-2-one
CID 79318976
1-(3-ethoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303043
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
1-(3,5-dimethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303428
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid
CID 79318444
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[methyl-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]amino]acetamide
CID 98878574

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid (CID 79317422) is 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid is CN1CCCC1CN(C)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is DYJSWYYCXTXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-10-6-9-14(17)12-18(2)15(11-16(19)20)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid?
3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 79317422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).