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

C13H18N2O2 — CID 107209984

IUPAC(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(N)cccc1C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C13H18N2O2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8,14H2,1H3/t10-/m1/s1
InChIKeyOMNNVJIZPRIFEA-SNVBAGLBSA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds2

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

(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107209984) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107209984
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(N)cccc1C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C13H18N2O2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8,14H2,1H3/t10-/m1/s1
InChIKeyOMNNVJIZPRIFEA-SNVBAGLBSA-N
XLogP1.17
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 ≤ 51.17
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-amino-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076498
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(3-amino-2-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40788930
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 77073022
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
(3-amino-2-methylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 43575481

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107209984) is (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1c(N)cccc1C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OMNNVJIZPRIFEA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(15)8-16/h2,5-6,10,16H,3-4,7-8,14H2,1H3/t10-/m1/s1.
What are the key properties of (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 234.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107209984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).