N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide

C12H19N3O — CID 77026633

IUPACN'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
SMILESCC(C)NC(CC(N)=NO)c1ccccc1
InChIInChI=1S/C12H19N3O/c1-9(2)14-11(8-12(13)15-16)10-6-4-3-5-7-10/h3-7,9,11,14,16H,8H2,1-2H3,(H2,13,15)
InChIKeyWJWPFOXVKWZEQA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.86
Rot. Bonds5

About N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide

N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide (PubChem CID 77026633) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
PubChem CID77026633
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
SMILESCC(C)NC(CC(N)=NO)c1ccccc1
InChIInChI=1S/C12H19N3O/c1-9(2)14-11(8-12(13)15-16)10-6-4-3-5-7-10/h3-7,9,11,14,16H,8H2,1-2H3,(H2,13,15)
InChIKeyWJWPFOXVKWZEQA-UHFFFAOYSA-N
XLogP1.86
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.86
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

3-(1-cyclopropylethylamino)-N'-hydroxy-3-phenylpropanimidamide
CID 77029618
3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxy-3-phenylpropanimidamide
CID 81389056
N'-hydroxy-3-phenyl-3-(1-pyridin-3-ylethylamino)propanimidamide
CID 77028172
N'-hydroxy-3-(3-hydroxybutylamino)-3-phenylpropanimidamide
CID 77050252
N'-hydroxy-3-(octan-4-ylamino)-3-phenylpropanimidamide
CID 106019347
N'-hydroxy-3-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-phenylpropanimidamide
CID 106350283
3-(benzhydrylamino)-N'-hydroxybutanimidamide
CID 77028150
N'-hydroxy-3-[(4-hydroxy-2-methylbutyl)amino]-3-phenylpropanimidamide
CID 77112882
3-[(2,2-dimethylcyclopentyl)amino]-N'-hydroxy-3-phenylpropanimidamide
CID 79878175
N'-hydroxy-3-[[1-(hydroxymethyl)cyclopentyl]amino]-3-phenylpropanimidamide
CID 77027819
3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 77026727
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide?
The IUPAC name of N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide (CID 77026633) is N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide is CC(C)NC(CC(N)=NO)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide?
The InChIKey is WJWPFOXVKWZEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(2)14-11(8-12(13)15-16)10-6-4-3-5-7-10/h3-7,9,11,14,16H,8H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide?
N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide has a molecular weight of 221.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide is sourced from PubChem (CID 77026633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).