(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H20N2O2 — CID 107210096

IUPAC(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H]2CO)cc1N
InChIInChI=1S/C14H20N2O2/c1-9-6-10(2)13(15)7-12(9)14(18)16-5-3-4-11(16)8-17/h6-7,11,17H,3-5,8,15H2,1-2H3/t11-/m0/s1
InChIKeyLZPKYKYCVPSJJJ-NSHDSACASA-N
MW248.33 g/mol
LogP1.48
Rot. Bonds2

About (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107210096) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107210096
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC[C@H]2CO)cc1N
InChIInChI=1S/C14H20N2O2/c1-9-6-10(2)13(15)7-12(9)14(18)16-5-3-4-11(16)8-17/h6-7,11,17H,3-5,8,15H2,1-2H3/t11-/m0/s1
InChIKeyLZPKYKYCVPSJJJ-NSHDSACASA-N
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.48
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)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 102704877
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
1-(5-amino-2,4-dimethylbenzoyl)piperidine-2-carboxamide
CID 102705184
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107210096) is (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCC[C@H]2CO)cc1N.
What is the InChIKey of (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LZPKYKYCVPSJJJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-6-10(2)13(15)7-12(9)14(18)16-5-3-4-11(16)8-17/h6-7,11,17H,3-5,8,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 248.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-dimethylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107210096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).