4-bromo-N'-propoxybenzenecarboximidamide

C10H13BrN2O — CID 131881489

IUPAC4-bromo-N'-propoxybenzenecarboximidamide
SMILESCCCO/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O/c1-2-7-14-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyWOJQTGKCYPXTQM-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.50
Rot. Bonds4

About 4-bromo-N'-propoxybenzenecarboximidamide

4-bromo-N'-propoxybenzenecarboximidamide (PubChem CID 131881489) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-bromo-N'-propoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-propoxybenzenecarboximidamide
PubChem CID131881489
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name4-bromo-N'-propoxybenzenecarboximidamide
SMILESCCCO/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O/c1-2-7-14-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyWOJQTGKCYPXTQM-UHFFFAOYSA-N
XLogP2.50
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-hydroxybenzene-1-carboximidamide
CID 9581551
4-Bromobenzene-1-carboximidamide
CID 4436571
4-Bromo-N-hydroxybenzimidamide
CID 2756838
2-(4-bromophenyl)-N'-hydroxyethanimidamide
CID 2757114
4-Bromobenzamidoxime
CID 5706378
4-bromo-N'-[(2,2-dimethylpropanoyl)oxy]benzenecarboximidamide
CID 9637684
4-Bromobenzene-1-carboximidamide hydrochloride
CID 12207714
3-bromo-N'-hydroxybenzenecarboximidamide
CID 9621544
3-Bromo-N-hydroxy-benzamidine
CID 3457895
4-Bromo-3-methylbenzene-1-carboximidamide
CID 21341375
4-Bromo-2-fluorobenzenecarboximidamide
CID 53407890
N'-(Acetyloxy)-4-bromobenzenecarboximidamide
CID 5363954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-propoxybenzenecarboximidamide?
The IUPAC name of 4-bromo-N'-propoxybenzenecarboximidamide (CID 131881489) is 4-bromo-N'-propoxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-propoxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-propoxybenzenecarboximidamide is CCCO/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-propoxybenzenecarboximidamide?
The InChIKey is WOJQTGKCYPXTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-2-7-14-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13).
What are the key properties of 4-bromo-N'-propoxybenzenecarboximidamide?
4-bromo-N'-propoxybenzenecarboximidamide has a molecular weight of 257.13 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-propoxybenzenecarboximidamide is sourced from PubChem (CID 131881489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).