(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C16H23N3O — CID 63168605

IUPAC(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C16H23N3O/c1-12-4-5-13(17)10-15(12)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11,17H2,1H3
InChIKeyLGYBIGJSHIUKHL-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.89
Rot. Bonds2

About (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 63168605) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID63168605
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C16H23N3O/c1-12-4-5-13(17)10-15(12)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11,17H2,1H3
InChIKeyLGYBIGJSHIUKHL-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168260
(4-amino-2-chlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168035
(5-bromo-2-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 65309799
(5-amino-2-methylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113416759
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
(5-amino-2-methylphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 120645207
(5-amino-2,3-dichlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107185109
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(5-amino-2,4-dimethylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 102705543

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 63168605) is (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is Cc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)C1.
What is the InChIKey of (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is LGYBIGJSHIUKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-4-5-13(17)10-15(12)16(20)19-9-6-14(11-19)18-7-2-3-8-18/h4-5,10,14H,2-3,6-9,11,17H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 63168605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).