(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C13H18BrN3O — CID 63166595

IUPAC(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16(2)10-5-6-17(8-10)13(18)9-3-4-11(14)12(15)7-9/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyGWAWSBIRDPKXBX-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.81
Rot. Bonds2

About (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 63166595) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID63166595
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(Br)c(N)c2)C1
InChIInChI=1S/C13H18BrN3O/c1-16(2)10-5-6-17(8-10)13(18)9-3-4-11(14)12(15)7-9/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyGWAWSBIRDPKXBX-UHFFFAOYSA-N
XLogP1.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.81
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

(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
[3-amino-4-(dimethylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61222522

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 63166595) is (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc(Br)c(N)c2)C1.
What is the InChIKey of (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is GWAWSBIRDPKXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-16(2)10-5-6-17(8-10)13(18)9-3-4-11(14)12(15)7-9/h3-4,7,10H,5-6,8,15H2,1-2H3.
What are the key properties of (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63166595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).