(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate

C16H24N2O2 — CID 70212986

IUPAC(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
SMILESCC(CC(=O)OCC1CCCN1C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(13-5-7-14(17)8-6-13)10-16(19)20-11-15-4-3-9-18(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3
InChIKeyODCLFVJJCFGCKD-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.40
Rot. Bonds5

About (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate

(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate (PubChem CID 70212986) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
PubChem CID70212986
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
SMILESCC(CC(=O)OCC1CCCN1C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O2/c1-12(13-5-7-14(17)8-6-13)10-16(19)20-11-15-4-3-9-18(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3
InChIKeyODCLFVJJCFGCKD-UHFFFAOYSA-N
XLogP2.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106026170
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 104502338
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
2-(1-methylpiperidin-2-yl)ethyl 2-(4-aminophenoxy)acetate
CID 107913305
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
3-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 104502088
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
3-(4-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 104502086
4-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303600
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
3-(4-aminophenyl)-N-(2-piperidin-1-ylethyl)butanamide
CID 104502480

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate (CID 70212986) is (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate is CC(CC(=O)OCC1CCCN1C)c1ccc(N)cc1.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate?
The InChIKey is ODCLFVJJCFGCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(13-5-7-14(17)8-6-13)10-16(19)20-11-15-4-3-9-18(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate?
(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate has a molecular weight of 276.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate is sourced from PubChem (CID 70212986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).