3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide

C12H17N3O3 — CID 103598784

IUPAC3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide
SMILESCC(C)CC(N)=NOCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(2)6-12(13)14-18-8-10-4-3-5-11(7-10)15(16)17/h3-5,7,9H,6,8H2,1-2H3,(H2,13,14)
InChIKeyATMCPTMYMXGPHS-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.43
Rot. Bonds6

About 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide

3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide (PubChem CID 103598784) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide.

Molecular Properties

Compound Name3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide
PubChem CID103598784
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide
SMILESCC(C)CC(N)=NOCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-9(2)6-12(13)14-18-8-10-4-3-5-11(7-10)15(16)17/h3-5,7,9H,6,8H2,1-2H3,(H2,13,14)
InChIKeyATMCPTMYMXGPHS-UHFFFAOYSA-N
XLogP2.43
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
N'-hydroxy-2-(3-nitrophenyl)ethanimidamide
CID 87295846
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide?
The IUPAC name of 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide (CID 103598784) is 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide.
What is the SMILES notation for 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide?
The canonical SMILES for 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide is CC(C)CC(N)=NOCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide?
The InChIKey is ATMCPTMYMXGPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(2)6-12(13)14-18-8-10-4-3-5-11(7-10)15(16)17/h3-5,7,9H,6,8H2,1-2H3,(H2,13,14).
What are the key properties of 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide?
3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide has a molecular weight of 251.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide is sourced from PubChem (CID 103598784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).