4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

C12H18BrN3O — CID 61416205

IUPAC4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCN(CCCC(N)=NO)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(7-3-6-12(14)15-17)9-10-4-2-5-11(13)8-10/h2,4-5,8,17H,3,6-7,9H2,1H3,(H2,14,15)
InChIKeyGHKUZEOZBFVSNU-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.41
Rot. Bonds6

About 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (PubChem CID 61416205) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
PubChem CID61416205
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCN(CCCC(N)=NO)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(7-3-6-12(14)15-17)9-10-4-2-5-11(13)8-10/h2,4-5,8,17H,3,6-7,9H2,1H3,(H2,14,15)
InChIKeyGHKUZEOZBFVSNU-UHFFFAOYSA-N
XLogP2.41
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.41
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
5-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxypentanimidamide
CID 54966073
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 61415517
N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 61416596
N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 54977733
3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 54971448
2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369295
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
3-[(3-bromophenyl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 63493359
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (CID 61416205) is 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is CN(CCCC(N)=NO)Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is GHKUZEOZBFVSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16(7-3-6-12(14)15-17)9-10-4-2-5-11(13)8-10/h2,4-5,8,17H,3,6-7,9H2,1H3,(H2,14,15).
What are the key properties of 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 300.20 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 61416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).