(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H17BrN2O3 — CID 103530150

IUPAC(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc(Br)c(N)c2)CC1OC
InChIInChI=1S/C13H17BrN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-4-9(14)10(15)5-8/h3-5,11-12H,6-7,15H2,1-2H3
InChIKeyRLJZSSKKBAMCPA-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.52
Rot. Bonds3

About (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103530150) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103530150
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc(Br)c(N)c2)CC1OC
InChIInChI=1S/C13H17BrN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-4-9(14)10(15)5-8/h3-5,11-12H,6-7,15H2,1-2H3
InChIKeyRLJZSSKKBAMCPA-UHFFFAOYSA-N
XLogP1.52
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
(2,5-dibromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103533835
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103579430
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530093

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103530150) is (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2ccc(Br)c(N)c2)CC1OC.
What is the InChIKey of (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is RLJZSSKKBAMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-4-9(14)10(15)5-8/h3-5,11-12H,6-7,15H2,1-2H3.
What are the key properties of (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 329.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103530150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).