3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide

C12H19N3O — CID 76931165

IUPAC3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1ccc(C)cc1
InChIInChI=1S/C12H19N3O/c1-3-15(9-8-12(13)14-16)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,13,14)
InChIKeyKJYFSXWNDSBHIW-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.96
Rot. Bonds5

About 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide

3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide (PubChem CID 76931165) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide
PubChem CID76931165
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1ccc(C)cc1
InChIInChI=1S/C12H19N3O/c1-3-15(9-8-12(13)14-16)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,13,14)
InChIKeyKJYFSXWNDSBHIW-UHFFFAOYSA-N
XLogP1.96
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-Diethylaminobenzaldoxime (mixture of isomers)
CID 6876690
p-(Dimethylamino)benzaldehyde oxime
CID 6861449
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
CID 2774184
4-Dimethylaminophenethylamine
CID 151268
N'-hydroxy-2-piperidinobenzenecarboximidamide
CID 9581944
N-Ethyl-4-(dimethylamino)benzylamine
CID 3542461
4-(Dimethylamino)-N'-hydroxybenzene-1-carboximidamide
CID 9665343
4-(3-aminopropyl)-N,N-dimethylaniline
CID 15703000
Cetoxime
CID 9570370
(2Z)-3-(Dimethylamino)-2-(N-hydroxyimino)-N-(4-methylphenyl)propanamide
CID 9690287
(4,5-Dihydro-1H-imidazol-2-ylmethyl)-methyl-p-tolyl-amine
CID 13123529
(4,5-Dihydro-1H-imidazol-2-ylmethyl)-ethyl-p-tolyl-amine
CID 13123531

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide (CID 76931165) is 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)c1ccc(C)cc1.
What is the InChIKey of 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide?
The InChIKey is KJYFSXWNDSBHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-15(9-8-12(13)14-16)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H2,13,14).
What are the key properties of 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide?
3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide has a molecular weight of 221.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 76931165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).