(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H18N2O2 — CID 112623690

IUPAC(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(N)c(C(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12(14)11(6-9)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8,14H2,1H3
InChIKeyGWTUVVJMDDQBNI-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.03
Rot. Bonds2

About (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112623690) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112623690
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(N)c(C(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12(14)11(6-9)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8,14H2,1H3
InChIKeyGWTUVVJMDDQBNI-UHFFFAOYSA-N
XLogP1.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.03
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

(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
1-(2-amino-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081662
(2-fluoro-5-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62509275
(5-amino-2,4-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 102705090
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110476221
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 62348870
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 112623690) is (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1ccc(N)c(C(=O)N2CCC(CO)C2)c1.
What is the InChIKey of (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GWTUVVJMDDQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-2-3-12(14)11(6-9)13(17)15-5-4-10(7-15)8-16/h2-3,6,10,16H,4-5,7-8,14H2,1H3.
What are the key properties of (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 234.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112623690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).