(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone

C12H15BrN2O — CID 107871959

IUPAC(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H15BrN2O/c1-8-10(6-9(13)7-11(8)14)12(16)15-4-2-3-5-15/h6-7H,2-5,14H2,1H3
InChIKeyGHGRZQGHOHWYJL-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.58
Rot. Bonds1

About (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone

(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 107871959) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID107871959
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H15BrN2O/c1-8-10(6-9(13)7-11(8)14)12(16)15-4-2-3-5-15/h6-7H,2-5,14H2,1H3
InChIKeyGHGRZQGHOHWYJL-UHFFFAOYSA-N
XLogP2.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.58
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

(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 107872942
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107872673
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 114011365
(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 114011408

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone (CID 107871959) is (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone is Cc1c(N)cc(Br)cc1C(=O)N1CCCC1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is GHGRZQGHOHWYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-10(6-9(13)7-11(8)14)12(16)15-4-2-3-5-15/h6-7H,2-5,14H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone?
(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 283.17 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 107871959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).