N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine

C15H22N2O3 — CID 79339304

IUPACN-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
SMILESCOCCNCC(=Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-12(2)14(11-16-7-8-20-3)9-13-5-4-6-15(10-13)17(18)19/h4-6,9-10,12,16H,7-8,11H2,1-3H3
InChIKeyLOFUAFWRGZUUBU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.87
Rot. Bonds8

About N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine

N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine (PubChem CID 79339304) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
PubChem CID79339304
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
SMILESCOCCNCC(=Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H22N2O3/c1-12(2)14(11-16-7-8-20-3)9-13-5-4-6-15(10-13)17(18)19/h4-6,9-10,12,16H,7-8,11H2,1-3H3
InChIKeyLOFUAFWRGZUUBU-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-2-methyl-3-(3-nitrophenyl)prop-2-en-1-amine
CID 79337978
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877
N-[2-(2-methoxyethylamino)ethyl]-2-(3-nitrophenyl)acetamide
CID 115878782
(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 106534568
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-[(2,6-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347760
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
N-ethyl-2-[(3-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79339792

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine (CID 79339304) is N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine is COCCNCC(=Cc1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine?
The InChIKey is LOFUAFWRGZUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(2)14(11-16-7-8-20-3)9-13-5-4-6-15(10-13)17(18)19/h4-6,9-10,12,16H,7-8,11H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine?
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine is sourced from PubChem (CID 79339304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).