3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide

C13H21N3O — CID 77043803

IUPAC3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCCC(C)NCC(C(N)=NO)c1ccccc1
InChIInChI=1S/C13H21N3O/c1-3-10(2)15-9-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,10,12,15,17H,3,9H2,1-2H3,(H2,14,16)
InChIKeyHTWXOMSEVUQEHT-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.90
Rot. Bonds6

About 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide

3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide (PubChem CID 77043803) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide
PubChem CID77043803
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCCC(C)NCC(C(N)=NO)c1ccccc1
InChIInChI=1S/C13H21N3O/c1-3-10(2)15-9-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,10,12,15,17H,3,9H2,1-2H3,(H2,14,16)
InChIKeyHTWXOMSEVUQEHT-UHFFFAOYSA-N
XLogP1.90
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043954
N'-hydroxy-3-(octan-4-ylamino)-2-phenylpropanimidamide
CID 106019387
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 106161790
3-(dicyclopropylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77044147
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-phenylbutanamide
CID 76952952
3-[ethyl(propan-2-yl)amino]-N'-hydroxy-2-phenylpropanimidamide
CID 64538076
N'-hydroxy-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
CID 83121817
4-amino-N'-hydroxy-2-phenylbutanimidamide
CID 141138558

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide?
The IUPAC name of 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide (CID 77043803) is 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide.
What is the SMILES notation for 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide?
The canonical SMILES for 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide is CCC(C)NCC(C(N)=NO)c1ccccc1.
What is the InChIKey of 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide?
The InChIKey is HTWXOMSEVUQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-10(2)15-9-12(13(14)16-17)11-7-5-4-6-8-11/h4-8,10,12,15,17H,3,9H2,1-2H3,(H2,14,16).
What are the key properties of 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide?
3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide has a molecular weight of 235.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide is sourced from PubChem (CID 77043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).