N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide

C13H21N3O — CID 76927653

IUPACN'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide
SMILESCCCN(CC(N)=NO)Cc1cccc(C)c1
InChIInChI=1S/C13H21N3O/c1-3-7-16(10-13(14)15-17)9-12-6-4-5-11(2)8-12/h4-6,8,17H,3,7,9-10H2,1-2H3,(H2,14,15)
InChIKeyZZDCHMUYXBYKME-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.95
Rot. Bonds6

About N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide

N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide (PubChem CID 76927653) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide
PubChem CID76927653
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide
SMILESCCCN(CC(N)=NO)Cc1cccc(C)c1
InChIInChI=1S/C13H21N3O/c1-3-7-16(10-13(14)15-17)9-12-6-4-5-11(2)8-12/h4-6,8,17H,3,7,9-10H2,1-2H3,(H2,14,15)
InChIKeyZZDCHMUYXBYKME-UHFFFAOYSA-N
XLogP1.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
CID 107881670
N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
CID 61413856
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
3-[(dipropylamino)methyl]benzamide
CID 82041313
N-(2-chloroethyl)-N-[(3-methylphenyl)methyl]butan-1-amine
CID 63389178
2-[ethyl-[(4-ethylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 76929902
N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118
2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide (CID 76927653) is N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide is CCCN(CC(N)=NO)Cc1cccc(C)c1.
What is the InChIKey of N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide?
The InChIKey is ZZDCHMUYXBYKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-7-16(10-13(14)15-17)9-12-6-4-5-11(2)8-12/h4-6,8,17H,3,7,9-10H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide?
N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide has a molecular weight of 235.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide is sourced from PubChem (CID 76927653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).