4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one

C13H18N2O3 — CID 168661123

IUPAC4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(CO)cc(CO)c2)C1
InChIInChI=1S/C13H18N2O3/c14-5-11-4-13(18)15(6-11)12-2-9(7-16)1-10(3-12)8-17/h1-3,11,16-17H,4-8,14H2
InChIKeyQIBJVCNTMOMWPW-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.02
Rot. Bonds4

About 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one (PubChem CID 168661123) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
PubChem CID168661123
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2cc(CO)cc(CO)c2)C1
InChIInChI=1S/C13H18N2O3/c14-5-11-4-13(18)15(6-11)12-2-9(7-16)1-10(3-12)8-17/h1-3,11,16-17H,4-8,14H2
InChIKeyQIBJVCNTMOMWPW-UHFFFAOYSA-N
XLogP-0.02
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
1-[3,5-bis(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719258
4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660569
4-(aminomethyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-one
CID 168659727
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
4-(aminomethyl)-1-[4-chloro-2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660632
4-(aminomethyl)-1-(3-bromo-5-methylphenyl)pyrrolidin-2-one
CID 107579655
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
1-(3,5-dihydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664025

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one (CID 168661123) is 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2cc(CO)cc(CO)c2)C1.
What is the InChIKey of 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one?
The InChIKey is QIBJVCNTMOMWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-5-11-4-13(18)15(6-11)12-2-9(7-16)1-10(3-12)8-17/h1-3,11,16-17H,4-8,14H2.
What are the key properties of 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one has a molecular weight of 250.30 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168661123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).