2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide

C13H18BrN3O — CID 107279595

IUPAC2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCCC2)cc1Br
InChIInChI=1S/C13H18BrN3O/c14-12-9-10(3-4-11(12)13(15)16)18-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H3,15,16)
InChIKeyJHGBUDUGVOUTBE-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.21
Rot. Bonds5

About 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide

2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide (PubChem CID 107279595) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
PubChem CID107279595
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCCC2)cc1Br
InChIInChI=1S/C13H18BrN3O/c14-12-9-10(3-4-11(12)13(15)16)18-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H3,15,16)
InChIKeyJHGBUDUGVOUTBE-UHFFFAOYSA-N
XLogP2.21
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
4-methyl-2-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 62306797
2-bromo-4-heptoxybenzenecarboximidamide
CID 107279546
2-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107279600
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide
CID 3030046
2-chloro-N'-hydroxy-4-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 76981662
4-[2-(4-bromophenoxy)ethoxy]-2-chlorobenzenecarboximidamide
CID 102724594
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide (CID 107279595) is 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN2CCCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The InChIKey is JHGBUDUGVOUTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-12-9-10(3-4-11(12)13(15)16)18-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8H2,(H3,15,16).
What are the key properties of 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide is sourced from PubChem (CID 107279595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).