N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide

C12H19N3O — CID 77030080

IUPACN'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide
SMILESCc1cccc(CNCCCC(N)=NO)c1
InChIInChI=1S/C12H19N3O/c1-10-4-2-5-11(8-10)9-14-7-3-6-12(13)15-16/h2,4-5,8,14,16H,3,6-7,9H2,1H3,(H2,13,15)
InChIKeyJFAPDDMKTFWCQE-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.61
Rot. Bonds6

About N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide

N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide (PubChem CID 77030080) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide
PubChem CID77030080
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide
SMILESCc1cccc(CNCCCC(N)=NO)c1
InChIInChI=1S/C12H19N3O/c1-10-4-2-5-11(8-10)9-14-7-3-6-12(13)15-16/h2,4-5,8,14,16H,3,6-7,9H2,1H3,(H2,13,15)
InChIKeyJFAPDDMKTFWCQE-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

5-[(3-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77030098
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
3-[(3-fluorophenyl)methylamino]-N'-hydroxypropanimidamide
CID 77029790
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
4-(furan-2-ylmethylamino)-N'-hydroxybutanimidamide
CID 77029971
N'-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylpropanimidamide
CID 77044102
N'-hydroxy-4-[(1-methylpyrazol-4-yl)methylamino]butanimidamide
CID 77031221

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide (CID 77030080) is N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide is Cc1cccc(CNCCCC(N)=NO)c1.
What is the InChIKey of N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide?
The InChIKey is JFAPDDMKTFWCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10-4-2-5-11(8-10)9-14-7-3-6-12(13)15-16/h2,4-5,8,14,16H,3,6-7,9H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(3-methylphenyl)methylamino]butanimidamide?
N'-hydroxy-4-[(3-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-[(3-methylphenyl)methylamino]butanimidamide is sourced from PubChem (CID 77030080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).