N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide

C13H21N3O — CID 77029037

IUPACN'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCc1ccccc1C
InChIInChI=1S/C13H21N3O/c1-3-12(8-13(14)16-17)15-9-11-7-5-4-6-10(11)2/h4-7,12,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyKOPVTRBMMCTXPW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.00
Rot. Bonds6

About N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide

N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide (PubChem CID 77029037) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
PubChem CID77029037
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCc1ccccc1C
InChIInChI=1S/C13H21N3O/c1-3-12(8-13(14)16-17)15-9-11-7-5-4-6-10(11)2/h4-7,12,15,17H,3,8-9H2,1-2H3,(H2,14,16)
InChIKeyKOPVTRBMMCTXPW-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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-(2-methylphenyl)ethanimidamide
CID 6001694
3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77027177
3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77032559
3-(2,3-dimethylanilino)-N'-hydroxypentanimidamide
CID 77026996
3-[(2-ethylphenyl)methylamino]-N'-hydroxybutanimidamide
CID 77052068
2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028016
N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanimidamide
CID 77031820
N'-hydroxy-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]pentanimidamide
CID 106372805
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide
CID 66409987
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide (CID 77029037) is N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide is CCC(CC(N)=NO)NCc1ccccc1C.
What is the InChIKey of N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide?
The InChIKey is KOPVTRBMMCTXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-12(8-13(14)16-17)15-9-11-7-5-4-6-10(11)2/h4-7,12,15,17H,3,8-9H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide?
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide has a molecular weight of 235.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide is sourced from PubChem (CID 77029037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).