butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine

C19H34N2O4 — CID 67827979

IUPACbutane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine
SMILESCCCC.CCOC(C)OCC.Cc1ccc(/C(N)=C\[N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O2.C6H14O2.C4H10/c1-7-2-4-8(5-3-7)9(10)6-11(12)13;1-4-7-6(3)8-5-2;1-3-4-2/h2-6H,10H2,1H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b9-6+;;
InChIKeyIZBPCTFKWHFNLZ-SWSRPJROSA-N
MW354.49 g/mol
LogP4.74
Rot. Bonds7

About butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine

butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine (PubChem CID 67827979) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine
PubChem CID67827979
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namebutane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine
SMILESCCCC.CCOC(C)OCC.Cc1ccc(/C(N)=C\[N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O2.C6H14O2.C4H10/c1-7-2-4-8(5-3-7)9(10)6-11(12)13;1-4-7-6(3)8-5-2;1-3-4-2/h2-6H,10H2,1H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b9-6+;;
InChIKeyIZBPCTFKWHFNLZ-SWSRPJROSA-N
XLogP4.74
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

ethyl (Z)-6-amino-3-hydroxy-2-methyl-6-(4-methylphenyl)-4-oxohex-5-enoate
CID 101351750
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
1,1-diethoxyethane;1,3,5-trimethylbenzene
CID 66684886
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
1-ethoxy-2-nitroethenol
CID 58981274
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543

Frequently Asked Questions

What is the IUPAC name of butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine?
The IUPAC name of butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine (CID 67827979) is butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine.
What is the SMILES notation for butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine?
The canonical SMILES for butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine is CCCC.CCOC(C)OCC.Cc1ccc(/C(N)=C\[N+](=O)[O-])cc1.
What is the InChIKey of butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine?
The InChIKey is IZBPCTFKWHFNLZ-SWSRPJROSA-N. The full InChI is InChI=1S/C9H10N2O2.C6H14O2.C4H10/c1-7-2-4-8(5-3-7)9(10)6-11(12)13;1-4-7-6(3)8-5-2;1-3-4-2/h2-6H,10H2,1H3;6H,4-5H2,1-3H3;3-4H2,1-2H3/b9-6+;;.
What are the key properties of butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine?
butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine has a molecular weight of 354.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;(E)-1-(4-methylphenyl)-2-nitroethenamine is sourced from PubChem (CID 67827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).