4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide

C13H20BrN3O2 — CID 82799955

IUPAC4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCOC)CCOC)c(Br)c1
InChIInChI=1S/C13H20BrN3O2/c1-18-7-5-17(6-8-19-2)12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,5-8H2,1-2H3,(H3,15,16)
InChIKeyLYRGJJULQSDYPL-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.83
Rot. Bonds8

About 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide

4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide (PubChem CID 82799955) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
PubChem CID82799955
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCOC)CCOC)c(Br)c1
InChIInChI=1S/C13H20BrN3O2/c1-18-7-5-17(6-8-19-2)12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,5-8H2,1-2H3,(H3,15,16)
InChIKeyLYRGJJULQSDYPL-UHFFFAOYSA-N
XLogP1.83
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.83
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'}

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Related Compounds

3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-bromo-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 82799311
1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carboximidamide
CID 54985064
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483433
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
CID 82798791

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide (CID 82799955) is 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCOC)CCOC)c(Br)c1.
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide?
The InChIKey is LYRGJJULQSDYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-18-7-5-17(6-8-19-2)12-4-3-10(13(15)16)9-11(12)14/h3-4,9H,5-8H2,1-2H3,(H3,15,16).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide?
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide has a molecular weight of 330.23 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide is sourced from PubChem (CID 82799955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).