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

C13H18N2O3 — CID 55138072

IUPAC(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCC2CO)c1
InChIInChI=1S/C13H18N2O3/c1-18-10-4-5-12(14)11(7-10)13(17)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8,14H2,1H3
InChIKeySPJONXLQBKCMHO-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds3

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

(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 55138072) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID55138072
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCC2CO)c1
InChIInChI=1S/C13H18N2O3/c1-18-10-4-5-12(14)11(7-10)13(17)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8,14H2,1H3
InChIKeySPJONXLQBKCMHO-UHFFFAOYSA-N
XLogP0.87
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115413023
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801
(2-amino-5-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62124769
(2S)-1-(2-amino-5-methoxybenzoyl)piperidine-2-carboxylic acid
CID 115413469
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
1-(2-amino-5-methoxybenzoyl)-N-methylpiperidine-2-carboxamide
CID 61106425
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 55138072) is (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1ccc(N)c(C(=O)N2CCCC2CO)c1.
What is the InChIKey of (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SPJONXLQBKCMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-10-4-5-12(14)11(7-10)13(17)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8,14H2,1H3.
What are the key properties of (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 250.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55138072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).