3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C14H22BrN3O2 — CID 76910383

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1ccc(OC)c(Br)c1)CC(C)C(N)=NO
InChIInChI=1S/C14H22BrN3O2/c1-4-18(8-10(2)14(16)17-19)9-11-5-6-13(20-3)12(15)7-11/h5-7,10,19H,4,8-9H2,1-3H3,(H2,16,17)
InChIKeyCXULHXKTQITAHO-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.66
Rot. Bonds7

About 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76910383) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76910383
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1ccc(OC)c(Br)c1)CC(C)C(N)=NO
InChIInChI=1S/C14H22BrN3O2/c1-4-18(8-10(2)14(16)17-19)9-11-5-6-13(20-3)12(15)7-11/h5-7,10,19H,4,8-9H2,1-3H3,(H2,16,17)
InChIKeyCXULHXKTQITAHO-UHFFFAOYSA-N
XLogP2.66
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.66
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910333
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76919064
3-[ethyl-[2-(2-methoxyphenoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77073419
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65340694
4-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenol
CID 82977222

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76910383) is 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(Cc1ccc(OC)c(Br)c1)CC(C)C(N)=NO.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is CXULHXKTQITAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-4-18(8-10(2)14(16)17-19)9-11-5-6-13(20-3)12(15)7-11/h5-7,10,19H,4,8-9H2,1-3H3,(H2,16,17).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 344.25 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76910383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).