N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide

C13H21N3O — CID 61413856

IUPACN'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
SMILESCc1cccc(CN(C)C(C)CC(N)=NO)c1
InChIInChI=1S/C13H21N3O/c1-10-5-4-6-12(7-10)9-16(3)11(2)8-13(14)15-17/h4-7,11,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyXZFDIJIWMANSTA-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.95
Rot. Bonds5

About N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide

N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide (PubChem CID 61413856) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
PubChem CID61413856
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
SMILESCc1cccc(CN(C)C(C)CC(N)=NO)c1
InChIInChI=1S/C13H21N3O/c1-10-5-4-6-12(7-10)9-16(3)11(2)8-13(14)15-17/h4-7,11,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyXZFDIJIWMANSTA-UHFFFAOYSA-N
XLogP1.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
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-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]butanimidamide
CID 76987510
N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide
CID 76927653
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010
3-amino-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-ol
CID 104710864
N'-hydroxy-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]butanimidamide
CID 82866740
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-methylphenyl)acetamide
CID 76947804
2-N-methyl-2-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 61414077
2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
1-N,3-N,2-trimethyl-3-N-[(3-methylphenyl)methyl]butane-1,3-diamine
CID 79414588
3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987512

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide (CID 61413856) is N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide is Cc1cccc(CN(C)C(C)CC(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide?
The InChIKey is XZFDIJIWMANSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-5-4-6-12(7-10)9-16(3)11(2)8-13(14)15-17/h4-7,11,17H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide?
N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide has a molecular weight of 235.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide is sourced from PubChem (CID 61413856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).