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

C14H20N2O2 — CID 102777011

IUPAC(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H20N2O2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8,15H2,1-2H3
InChIKeyUBJZTVKSMDNWNV-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.42
Rot. Bonds2

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

(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102777011) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102777011
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H20N2O2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8,15H2,1-2H3
InChIKeyUBJZTVKSMDNWNV-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120636748
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 102738272
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102777011) is (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCC(C)C1CO.
What is the InChIKey of (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is UBJZTVKSMDNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-3-4-11(15)7-12(9)14(18)16-6-5-10(2)13(16)8-17/h3-4,7,10,13,17H,5-6,8,15H2,1-2H3.
What are the key properties of (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 248.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102777011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).