3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide

C13H21N3O — CID 54977733

IUPAC3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(CN(C)CCC(N)=NO)cc1C
InChIInChI=1S/C13H21N3O/c1-10-4-5-12(8-11(10)2)9-16(3)7-6-13(14)15-17/h4-5,8,17H,6-7,9H2,1-3H3,(H2,14,15)
InChIKeyNOTCRFAGSLQCIX-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.87
Rot. Bonds5

About 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide

3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 54977733) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID54977733
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(CN(C)CCC(N)=NO)cc1C
InChIInChI=1S/C13H21N3O/c1-10-4-5-12(8-11(10)2)9-16(3)7-6-13(14)15-17/h4-5,8,17H,6-7,9H2,1-3H3,(H2,14,15)
InChIKeyNOTCRFAGSLQCIX-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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

3-[(4-tert-butylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 43186214
N'-hydroxy-3-[methyl(quinolin-6-ylmethyl)amino]propanimidamide
CID 43209669
4-[(4-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61415732
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
5-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxypentanimidamide
CID 54966073
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105371839
N'-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]butanimidamide
CID 61420527
1-[2-(3,4-dimethylphenyl)ethyl]-1-methylurea
CID 115168593
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
3-[(3,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135358

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide (CID 54977733) is 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide is Cc1ccc(CN(C)CCC(N)=NO)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is NOTCRFAGSLQCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-4-5-12(8-11(10)2)9-16(3)7-6-13(14)15-17/h4-5,8,17H,6-7,9H2,1-3H3,(H2,14,15).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide?
3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 235.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54977733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).