1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C13H18BrN3O2 — CID 77065239

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccc(Br)c(CN2CCCC2C(N)=NO)c1
InChIInChI=1S/C13H18BrN3O2/c1-19-10-4-5-11(14)9(7-10)8-17-6-2-3-12(17)13(15)16-18/h4-5,7,12,18H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyFDJPQGYEDLJESQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77065239) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77065239
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccc(Br)c(CN2CCCC2C(N)=NO)c1
InChIInChI=1S/C13H18BrN3O2/c1-19-10-4-5-11(14)9(7-10)8-17-6-2-3-12(17)13(15)16-18/h4-5,7,12,18H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyFDJPQGYEDLJESQ-UHFFFAOYSA-N
XLogP2.17
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035987
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77065238
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161901
2-(2-bromo-5-methoxyphenyl)-N'-hydroxyethanimidamide
CID 65323662

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 77065239) is 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is COc1ccc(Br)c(CN2CCCC2C(N)=NO)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is FDJPQGYEDLJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-19-10-4-5-11(14)9(7-10)8-17-6-2-3-12(17)13(15)16-18/h4-5,7,12,18H,2-3,6,8H2,1H3,(H2,15,16).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 328.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77065239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).