2-methyl-4-(4-nitrosophenyl)butan-1-imine

C11H14N2O — CID 163974200

IUPAC2-methyl-4-(4-nitrosophenyl)butan-1-imine
SMILES[H]/N=C/C(C)CCc1ccc(N=O)cc1
InChIInChI=1S/C11H14N2O/c1-9(8-12)2-3-10-4-6-11(13-14)7-5-10/h4-9,12H,2-3H2,1H3/b12-8+
InChIKeySSQJTGCKLSUDDQ-XYOKQWHBSA-N
MW190.25 g/mol
LogP3.30
Rot. Bonds5

About 2-methyl-4-(4-nitrosophenyl)butan-1-imine

2-methyl-4-(4-nitrosophenyl)butan-1-imine (PubChem CID 163974200) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrosophenyl)butan-1-imine.

Molecular Properties

Compound Name2-methyl-4-(4-nitrosophenyl)butan-1-imine
PubChem CID163974200
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-methyl-4-(4-nitrosophenyl)butan-1-imine
SMILES[H]/N=C/C(C)CCc1ccc(N=O)cc1
InChIInChI=1S/C11H14N2O/c1-9(8-12)2-3-10-4-6-11(13-14)7-5-10/h4-9,12H,2-3H2,1H3/b12-8+
InChIKeySSQJTGCKLSUDDQ-XYOKQWHBSA-N
XLogP3.30
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-propan-2-ylphenyl)butanal
CID 64665585
(2R)-2-methyl-3-phenylpropan-1-imine
CID 59990579
ethane;4-(4-nitrosophenyl)butanal;propan-1-amine
CID 178020127
1,4-bis[(3S)-3-bromobutyl]benzene
CID 95239997
(2R)-1-imino-4-phenylbutan-2-ol
CID 11333114
3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol
CID 91542260
2-methyl-3-(2-methylphenyl)propan-1-imine
CID 123215278
4-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]benzamide;2-methyl-4-phenylbutan-1-imine
CID 142176901
1-(4-methylpentan-2-yl)-4-nitrosobenzene
CID 138456067
4-[(E)-3-methylhex-4-enyl]benzoic acid
CID 71083608
2-methyl-4-thiophen-3-ylbutanal
CID 64664525
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrosophenyl)butan-1-imine?
The IUPAC name of 2-methyl-4-(4-nitrosophenyl)butan-1-imine (CID 163974200) is 2-methyl-4-(4-nitrosophenyl)butan-1-imine.
What is the SMILES notation for 2-methyl-4-(4-nitrosophenyl)butan-1-imine?
The canonical SMILES for 2-methyl-4-(4-nitrosophenyl)butan-1-imine is [H]/N=C/C(C)CCc1ccc(N=O)cc1.
What is the InChIKey of 2-methyl-4-(4-nitrosophenyl)butan-1-imine?
The InChIKey is SSQJTGCKLSUDDQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(8-12)2-3-10-4-6-11(13-14)7-5-10/h4-9,12H,2-3H2,1H3/b12-8+.
What are the key properties of 2-methyl-4-(4-nitrosophenyl)butan-1-imine?
2-methyl-4-(4-nitrosophenyl)butan-1-imine has a molecular weight of 190.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrosophenyl)butan-1-imine is sourced from PubChem (CID 163974200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).