3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C14H22BrN3O2 — CID 76910381

IUPAC3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CCOc1ccc(Br)cc1)CC(C)C(N)=NO
InChIInChI=1S/C14H22BrN3O2/c1-3-18(10-11(2)14(16)17-19)8-9-20-13-6-4-12(15)5-7-13/h4-7,11,19H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyHESTWPWKUMHDCF-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.53
Rot. Bonds8

About 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76910381) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76910381
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CCOc1ccc(Br)cc1)CC(C)C(N)=NO
InChIInChI=1S/C14H22BrN3O2/c1-3-18(10-11(2)14(16)17-19)8-9-20-13-6-4-12(15)5-7-13/h4-7,11,19H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyHESTWPWKUMHDCF-UHFFFAOYSA-N
XLogP2.53
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.53
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-[2-(2-methoxyphenoxy)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77073419
N'-hydroxy-2-methyl-3-[methyl(2-phenoxyethyl)amino]propanimidamide
CID 76914446
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
2-[2-(4-bromophenoxy)ethyl-(2-methylpropyl)amino]acetamide
CID 54942583
3-[3-(diethylamino)propyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 102993668
3-[(4-bromophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910755
3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 94231255
2-[2-(4-bromophenoxy)ethoxy]-N,N-diethylethanamine
CID 2246319
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76919064
4-[2-[ethyl(2-ethylbutyl)amino]ethoxy]benzenecarbothioamide
CID 61436777
3-[ethyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 82897981
3-[3,3-dimethylbutyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910360

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76910381) is 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(CCOc1ccc(Br)cc1)CC(C)C(N)=NO.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is HESTWPWKUMHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-3-18(10-11(2)14(16)17-19)8-9-20-13-6-4-12(15)5-7-13/h4-7,11,19H,3,8-10H2,1-2H3,(H2,16,17).
What are the key properties of 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 344.25 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).