2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide

C7H17N3O3 — CID 77065013

IUPAC2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide
SMILESCCC(NC(CO)CO)C(N)=NO
InChIInChI=1S/C7H17N3O3/c1-2-6(7(8)10-13)9-5(3-11)4-12/h5-6,9,11-13H,2-4H2,1H3,(H2,8,10)
InChIKeyWQJUYWWIXSMXAK-UHFFFAOYSA-N
MW191.23 g/mol
LogP-1.55
Rot. Bonds6

About 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide

2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide (PubChem CID 77065013) has the molecular formula C7H17N3O3 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide
PubChem CID77065013
Molecular FormulaC7H17N3O3
Molecular Weight191.23 g/mol
Exact Mass191.13
IUPAC Name2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide
SMILESCCC(NC(CO)CO)C(N)=NO
InChIInChI=1S/C7H17N3O3/c1-2-6(7(8)10-13)9-5(3-11)4-12/h5-6,9,11-13H,2-4H2,1H3,(H2,8,10)
InChIKeyWQJUYWWIXSMXAK-UHFFFAOYSA-N
XLogP-1.55
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-(hexan-3-ylamino)-N'-hydroxybutanimidamide
CID 77028225
N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
CID 77027448
2-(dicyclopropylmethylamino)-N'-hydroxybutanimidamide
CID 77032817
3-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxypentanimidamide
CID 77065010
2-(2,2-dimethylhydrazinyl)-N'-hydroxybutanimidamide
CID 83015704
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-N'-hydroxybutanimidamide
CID 77032173
N'-hydroxy-2-[(1-hydroxy-3-methylpentan-3-yl)amino]butanimidamide
CID 106177170
N'-hydroxy-2-(2-methylpropylamino)butanimidamide
CID 77025273
N'-hydroxy-2-[(5-hydroxy-4-methylpentyl)amino]butanimidamide
CID 106161753
N'-hydroxy-2-(5-hydroxypentylamino)butanimidamide
CID 107317925
N'-hydroxy-2-(2-hydroxybutylamino)butanimidamide
CID 104866829
2-(2,3-dimethylbutylamino)-N'-hydroxybutanimidamide
CID 77048456

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide (CID 77065013) is 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide is CCC(NC(CO)CO)C(N)=NO.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide?
The InChIKey is WQJUYWWIXSMXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O3/c1-2-6(7(8)10-13)9-5(3-11)4-12/h5-6,9,11-13H,2-4H2,1H3,(H2,8,10).
What are the key properties of 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide?
2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide has a molecular weight of 191.23 g/mol, XLogP of -1.55, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77065013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).