2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide

C12H18BrN3O2 — CID 114266325

IUPAC2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide
SMILESCc1ccc(NCCOC(C)/C(N)=N/O)cc1Br
InChIInChI=1S/C12H18BrN3O2/c1-8-3-4-10(7-11(8)13)15-5-6-18-9(2)12(14)16-17/h3-4,7,9,15,17H,5-6H2,1-2H3,(H2,14,16)
InChIKeyFPIYMTBQJFONAW-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.32
Rot. Bonds6

About 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide

2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide (PubChem CID 114266325) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide
PubChem CID114266325
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide
SMILESCc1ccc(NCCOC(C)/C(N)=N/O)cc1Br
InChIInChI=1S/C12H18BrN3O2/c1-8-3-4-10(7-11(8)13)15-5-6-18-9(2)12(14)16-17/h3-4,7,9,15,17H,5-6H2,1-2H3,(H2,14,16)
InChIKeyFPIYMTBQJFONAW-UHFFFAOYSA-N
XLogP2.32
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.32
H-Bond Donors ≤ 53
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

3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
2-[2-(5-bromo-2-iodoanilino)ethoxy]-N'-hydroxypropanimidamide
CID 114266392
3-(3-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043774
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028281
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
CID 115871987
3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
CID 63333816
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
N'-hydroxy-2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]propanimidamide
CID 114266326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide (CID 114266325) is 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide is Cc1ccc(NCCOC(C)/C(N)=N/O)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide?
The InChIKey is FPIYMTBQJFONAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-3-4-10(7-11(8)13)15-5-6-18-9(2)12(14)16-17/h3-4,7,9,15,17H,5-6H2,1-2H3,(H2,14,16).
What are the key properties of 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide?
2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide has a molecular weight of 316.20 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide is sourced from PubChem (CID 114266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).