(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone

C14H19BrN2O — CID 114011408

IUPAC(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CC(C)CC1C
InChIInChI=1S/C14H19BrN2O/c1-8-4-9(2)17(7-8)14(18)12-5-11(15)6-13(16)10(12)3/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyOTSMNKDBDLNFOP-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.21
Rot. Bonds1

About (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 114011408) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID114011408
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CC(C)CC1C
InChIInChI=1S/C14H19BrN2O/c1-8-4-9(2)17(7-8)14(18)12-5-11(15)6-13(16)10(12)3/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyOTSMNKDBDLNFOP-UHFFFAOYSA-N
XLogP3.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.21
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)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107872673
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 114011365
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(2-bromo-3-pyridinyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 103755536
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
3-amino-5-bromo-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 107872784
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
3-amino-5-bromo-N-(1,3-dimethylpiperidin-4-yl)-2-methylbenzamide
CID 107873193
(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107874082

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone (CID 114011408) is (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)N1CC(C)CC1C.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is OTSMNKDBDLNFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-8-4-9(2)17(7-8)14(18)12-5-11(15)6-13(16)10(12)3/h5-6,8-9H,4,7,16H2,1-3H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 3.21, 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)-(2,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 114011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).