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

C12H18BrN3O2 — CID 54971448

IUPAC3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCOc1cccc(Br)c1)CCC(N)=NO
InChIInChI=1S/C12H18BrN3O2/c1-16(6-5-12(14)15-17)7-8-18-11-4-2-3-10(13)9-11/h2-4,9,17H,5-8H2,1H3,(H2,14,15)
InChIKeyJWWLPTKATBMBAS-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.90
Rot. Bonds7

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

3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 54971448) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID54971448
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCOc1cccc(Br)c1)CCC(N)=NO
InChIInChI=1S/C12H18BrN3O2/c1-16(6-5-12(14)15-17)7-8-18-11-4-2-3-10(13)9-11/h2-4,9,17H,5-8H2,1H3,(H2,14,15)
InChIKeyJWWLPTKATBMBAS-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-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911367
3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 94231255
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate
CID 62012123
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
N'-[2-(3-bromophenoxy)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652362
N-[2-(3-bromophenoxy)ethyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 55356635
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674
2-[2-(3-bromophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60694299
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
CID 62970184
2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide (CID 54971448) is 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide is CN(CCOc1cccc(Br)c1)CCC(N)=NO.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is JWWLPTKATBMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-16(6-5-12(14)15-17)7-8-18-11-4-2-3-10(13)9-11/h2-4,9,17H,5-8H2,1H3,(H2,14,15).
What are the key properties of 3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide?
3-[2-(3-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-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54971448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).