N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide

C12H19N3O — CID 77029228

IUPACN'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
SMILESCc1ccccc1CNCCCC(N)=NO
InChIInChI=1S/C12H19N3O/c1-10-5-2-3-6-11(10)9-14-8-4-7-12(13)15-16/h2-3,5-6,14,16H,4,7-9H2,1H3,(H2,13,15)
InChIKeyRPAKWMFTYWNYRU-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.61
Rot. Bonds6

About N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide

N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide (PubChem CID 77029228) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
PubChem CID77029228
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
SMILESCc1ccccc1CNCCCC(N)=NO
InChIInChI=1S/C12H19N3O/c1-10-5-2-3-6-11(10)9-14-8-4-7-12(13)15-16/h2-3,5-6,14,16H,4,7-9H2,1H3,(H2,13,15)
InChIKeyRPAKWMFTYWNYRU-UHFFFAOYSA-N
XLogP1.61
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide
CID 77030080
N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
CID 77028415
N'-hydroxy-2-(2-methylphenyl)ethanimidamide
CID 6001694
N'-hydroxy-3-(naphthalen-1-ylmethylamino)propanimidamide
CID 77028895
4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
CID 77028287
N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271
4-(furan-2-ylmethylamino)-N'-hydroxybutanimidamide
CID 77029971
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
3-[(2-methylphenyl)methylamino]propyl butanoate
CID 82533269
N-[(4Z)-4-amino-4-hydroxyiminobutyl]-2-(2,5-dimethylphenyl)acetamide
CID 55102069

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide (CID 77029228) is N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide is Cc1ccccc1CNCCCC(N)=NO.
What is the InChIKey of N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide?
The InChIKey is RPAKWMFTYWNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10-5-2-3-6-11(10)9-14-8-4-7-12(13)15-16/h2-3,5-6,14,16H,4,7-9H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide?
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide has a molecular weight of 221.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide is sourced from PubChem (CID 77029228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).