(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H18N2O2 — CID 107210089

IUPAC(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]2CO)cc1N
InChIInChI=1S/C13H18N2O2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(15)8-16/h4-5,7,11,16H,2-3,6,8,14H2,1H3/t11-/m0/s1
InChIKeyCYOMNFDXZAYOHB-NSHDSACASA-N
MW234.30 g/mol
LogP1.17
Rot. Bonds2

About (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107210089) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107210089
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]2CO)cc1N
InChIInChI=1S/C13H18N2O2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(15)8-16/h4-5,7,11,16H,2-3,6,8,14H2,1H3/t11-/m0/s1
InChIKeyCYOMNFDXZAYOHB-NSHDSACASA-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

(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210096
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209973
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61094073
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107210089) is (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@H]2CO)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CYOMNFDXZAYOHB-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-4-5-10(7-12(9)14)13(17)15-6-2-3-11(15)8-16/h4-5,7,11,16H,2-3,6,8,14H2,1H3/t11-/m0/s1.
What are the key properties of (3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-methylphenyl)-[(2S)-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-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107210089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).