3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

C15H22N2O2 — CID 107218054

IUPAC3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC[C@H]1CO)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O2/c1-11(12-4-6-13(16)7-5-12)9-15(19)17-8-2-3-14(17)10-18/h4-7,11,14,18H,2-3,8-10,16H2,1H3/t11?,14-/m0/s1
InChIKeyCIDMVZXUJPYRQM-IAXJKZSUSA-N
MW262.35 g/mol
LogP1.75
Rot. Bonds4

About 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 107218054) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID107218054
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC[C@H]1CO)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O2/c1-11(12-4-6-13(16)7-5-12)9-15(19)17-8-2-3-14(17)10-18/h4-7,11,14,18H,2-3,8-10,16H2,1H3/t11?,14-/m0/s1
InChIKeyCIDMVZXUJPYRQM-IAXJKZSUSA-N
XLogP1.75
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 104502338
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 107217835
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
CID 70212986
3-(4-aminophenyl)-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 107220455
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975
3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106026170
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 107218054) is 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is CC(CC(=O)N1CCC[C@H]1CO)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is CIDMVZXUJPYRQM-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(12-4-6-13(16)7-5-12)9-15(19)17-8-2-3-14(17)10-18/h4-7,11,14,18H,2-3,8-10,16H2,1H3/t11?,14-/m0/s1.
What are the key properties of 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 107218054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).