N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide

C12H18N4O3 — CID 103110735

IUPACN'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
SMILESCc1c(CNCCC/C(N)=N/O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-9-10(4-2-5-11(9)16(18)19)8-14-7-3-6-12(13)15-17/h2,4-5,14,17H,3,6-8H2,1H3,(H2,13,15)
InChIKeyXVYMUBLZSDEKSC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.52
Rot. Bonds7

About N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide

N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide (PubChem CID 103110735) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
PubChem CID103110735
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
SMILESCc1c(CNCCC/C(N)=N/O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-9-10(4-2-5-11(9)16(18)19)8-14-7-3-6-12(13)15-17/h2,4-5,14,17H,3,6-8H2,1H3,(H2,13,15)
InChIKeyXVYMUBLZSDEKSC-UHFFFAOYSA-N
XLogP1.52
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide (CID 103110735) is N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide is Cc1c(CNCCC/C(N)=N/O)cccc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide?
The InChIKey is XVYMUBLZSDEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9-10(4-2-5-11(9)16(18)19)8-14-7-3-6-12(13)15-17/h2,4-5,14,17H,3,6-8H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide?
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide has a molecular weight of 266.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide is sourced from PubChem (CID 103110735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).