(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride

C19H22ClFN2O — CID 120636748

IUPAC(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C1c1cccc(F)c1.Cl
InChIInChI=1S/C19H21FN2O.ClH/c1-12-6-7-16(21)11-17(12)19(23)22-9-8-13(2)18(22)14-4-3-5-15(20)10-14;/h3-7,10-11,13,18H,8-9,21H2,1-2H3;1H
InChIKeyIIVSMXVLWIENQS-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.36
Rot. Bonds2

About (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride

(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 120636748) has the molecular formula C19H22ClFN2O and a molecular weight of 348.85 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
PubChem CID120636748
Molecular FormulaC19H22ClFN2O
Molecular Weight348.85 g/mol
Exact Mass348.14
IUPAC Name(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(C)C1c1cccc(F)c1.Cl
InChIInChI=1S/C19H21FN2O.ClH/c1-12-6-7-16(21)11-17(12)19(23)22-9-8-13(2)18(22)14-4-3-5-15(20)10-14;/h3-7,10-11,13,18H,8-9,21H2,1-2H3;1H
InChIKeyIIVSMXVLWIENQS-UHFFFAOYSA-N
XLogP4.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
(5-amino-2-methylphenyl)-[2-(4-fluorophenyl)piperidin-1-yl]methanone;hydrochloride
CID 120637115
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119807985
(5-amino-2-methylphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120622196
3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124689082
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124693173
(5-amino-2-methylphenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 120634085
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride (CID 120636748) is (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCC(C)C1c1cccc(F)c1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is IIVSMXVLWIENQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O.ClH/c1-12-6-7-16(21)11-17(12)19(23)22-9-8-13(2)18(22)14-4-3-5-15(20)10-14;/h3-7,10-11,13,18H,8-9,21H2,1-2H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride?
(5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120636748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).