2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide

C12H18BrN3O2 — CID 114883251

IUPAC2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide
SMILESCOCCCN(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C12H18BrN3O2/c1-16(7-4-8-18-2)10-6-3-5-9(13)11(10)12(14)15-17/h3,5-6,17H,4,7-8H2,1-2H3,(H2,14,15)
InChIKeySRCJLEXNMHMICY-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.02
Rot. Bonds6

About 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide

2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide (PubChem CID 114883251) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide
PubChem CID114883251
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide
SMILESCOCCCN(C)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C12H18BrN3O2/c1-16(7-4-8-18-2)10-6-3-5-9(13)11(10)12(14)15-17/h3,5-6,17H,4,7-8H2,1-2H3,(H2,14,15)
InChIKeySRCJLEXNMHMICY-UHFFFAOYSA-N
XLogP2.02
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[2-(cyclopropylmethoxy)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883323
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
2-bromo-6-[cyclobutylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883247
2-bromo-N'-hydroxy-6-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114883137
2-bromo-6-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883138
2-bromo-N'-hydroxy-6-(3-methoxy-N-methylanilino)benzenecarboximidamide
CID 114883224
2-[3-methoxypropyl(methyl)amino]phenol
CID 134473103
N'-hydroxy-5-[3-methoxypropyl(methyl)amino]pyridine-2-carboximidamide
CID 136990637
2-[2-ethoxyethyl(methyl)amino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 81055001
3-N-(3-methoxypropyl)-3-N,2-dimethylbenzene-1,3-diamine
CID 63062749
2-bromo-N'-hydroxy-6-(2-methoxyphenoxy)benzenecarboximidamide
CID 114883406
2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
CID 114883355

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide (CID 114883251) is 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide is COCCCN(C)c1cccc(Br)c1/C(N)=N/O.
What is the InChIKey of 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide?
The InChIKey is SRCJLEXNMHMICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-16(7-4-8-18-2)10-6-3-5-9(13)11(10)12(14)15-17/h3,5-6,17H,4,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide has a molecular weight of 316.20 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-[3-methoxypropyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).