(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

C15H22BrN3O — CID 107872705

IUPAC(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C15H22BrN3O/c1-10-13(7-11(16)8-14(10)17)15(20)19-6-4-5-12(19)9-18(2)3/h7-8,12H,4-6,9,17H2,1-3H3
InChIKeyLAYBRNPIDXYSDV-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.51
Rot. Bonds3

About (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 107872705) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID107872705
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C15H22BrN3O/c1-10-13(7-11(16)8-14(10)17)15(20)19-6-4-5-12(19)9-18(2)3/h7-8,12H,4-6,9,17H2,1-3H3
InChIKeyLAYBRNPIDXYSDV-UHFFFAOYSA-N
XLogP2.51
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.51
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

(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886056
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
(5-amino-2-methyl-3-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 55127274
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62888810
(3-amino-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 105069899
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889680
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(3-amino-5-bromo-2-methylphenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107872673
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
(3,5-dihydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107703913

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (CID 107872705) is (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is Cc1c(N)cc(Br)cc1C(=O)N1CCCC1CN(C)C.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is LAYBRNPIDXYSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-10-13(7-11(16)8-14(10)17)15(20)19-6-4-5-12(19)9-18(2)3/h7-8,12H,4-6,9,17H2,1-3H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 340.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107872705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).