3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide

C12H18BrN3O2 — CID 94231255

IUPAC3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCOc1ccc(Br)cc1)CC/C(N)=N/O
InChIInChI=1S/C12H18BrN3O2/c1-16(7-6-12(14)15-17)8-9-18-11-4-2-10(13)3-5-11/h2-5,17H,6-9H2,1H3,(H2,14,15)
InChIKeyZMKCAZMERSYRRZ-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide

3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 94231255) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID94231255
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCOc1ccc(Br)cc1)CC/C(N)=N/O
InChIInChI=1S/C12H18BrN3O2/c1-16(7-6-12(14)15-17)8-9-18-11-4-2-10(13)3-5-11/h2-5,17H,6-9H2,1H3,(H2,14,15)
InChIKeyZMKCAZMERSYRRZ-UHFFFAOYSA-N
XLogP1.90
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.90
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-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 54971448
2-(4-bromophenoxy)-N-(2-chloroethyl)-N-methylethanamine
CID 63386918
N-[2-(4-bromophenoxy)ethyl]-3-methoxy-N-methylpropan-1-amine
CID 60970554
3-[2-(3-bromophenoxy)ethyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911367
3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910381
N'-hydroxy-3-[2-methylpropyl(2-phenoxyethyl)amino]propanimidamide
CID 76914449
4-(4-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062663
4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
N'-[2-(4-bromophenoxy)ethyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62593126
2-[2-(4-bromophenoxy)ethyl-methylamino]-2-methylpropan-1-ol
CID 115637871
4-(4-tert-butylphenoxy)-N'-hydroxybutanimidamide
CID 43185444

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide (CID 94231255) is 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide is CN(CCOc1ccc(Br)cc1)CC/C(N)=N/O.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is ZMKCAZMERSYRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-16(7-6-12(14)15-17)8-9-18-11-4-2-10(13)3-5-11/h2-5,17H,6-9H2,1H3,(H2,14,15).
What are the key properties of 3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 316.20 g/mol, XLogP of 1.90, 7 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-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 94231255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).