2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C17H27NO3 — CID 79342914

IUPAC2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)15(12-18-8-9-19-3)10-14-6-7-16(20-4)17(11-14)21-5/h6-7,10-11,13,18H,8-9,12H2,1-5H3
InChIKeyWLGGJPMXLHZIKY-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.98
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79342914) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79342914
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)15(12-18-8-9-19-3)10-14-6-7-16(20-4)17(11-14)21-5/h6-7,10-11,13,18H,8-9,12H2,1-5H3
InChIKeyWLGGJPMXLHZIKY-UHFFFAOYSA-N
XLogP2.98
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79342187
N-(2-methoxyethyl)-3-methyl-2-[(3-methylphenyl)methylidene]butan-1-amine
CID 79347991
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339699
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877
(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 106534568
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341727
2-[(3-methoxy-4-propoxyphenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339418
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
CID 79339304
N-(2-methoxyethyl)-3-methyl-2-[(2,4,5-trimethylphenyl)methylidene]butan-1-amine
CID 79347105
N-ethyl-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79338705
2-[(4-methoxy-3-methylphenyl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79339654
4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
CID 79334021

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79342914) is 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(=Cc1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is WLGGJPMXLHZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)15(12-18-8-9-19-3)10-14-6-7-16(20-4)17(11-14)21-5/h6-7,10-11,13,18H,8-9,12H2,1-5H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79342914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).