3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide

C12H18ClN3O — CID 77027177

IUPAC3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3O/c1-2-11(7-12(14)16-17)15-8-9-4-3-5-10(13)6-9/h3-6,11,15,17H,2,7-8H2,1H3,(H2,14,16)
InChIKeyVGMTWQUPZFAJRQ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.34
Rot. Bonds6

About 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide

3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide (PubChem CID 77027177) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
PubChem CID77027177
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NCc1cccc(Cl)c1
InChIInChI=1S/C12H18ClN3O/c1-2-11(7-12(14)16-17)15-8-9-4-3-5-10(13)6-9/h3-6,11,15,17H,2,7-8H2,1H3,(H2,14,16)
InChIKeyVGMTWQUPZFAJRQ-UHFFFAOYSA-N
XLogP2.34
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.34
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

3-[(4-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77027152
2-[(3-chlorophenyl)methylamino]butan-1-ol
CID 4711843
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
N-[(3-chlorophenyl)methyl]heptan-3-amine
CID 4712076
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
2-(3-chlorophenyl)-N'-hydroxyethanimidamide
CID 16775239
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
CID 77029037
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide
CID 76947849
N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-methylphenyl)acetamide
CID 76947804
3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77032559
2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide?
The IUPAC name of 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide (CID 77027177) is 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide is CCC(CC(N)=NO)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide?
The InChIKey is VGMTWQUPZFAJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-11(7-12(14)16-17)15-8-9-4-3-5-10(13)6-9/h3-6,11,15,17H,2,7-8H2,1H3,(H2,14,16).
What are the key properties of 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide?
3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide has a molecular weight of 255.75 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide is sourced from PubChem (CID 77027177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).