3,4-diethoxy-N-hept-6-enylaniline

C17H27NO2 — CID 107006456

IUPAC3,4-diethoxy-N-hept-6-enylaniline
SMILESC=CCCCCCNc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-4-7-8-9-10-13-18-15-11-12-16(19-5-2)17(14-15)20-6-3/h4,11-12,14,18H,1,5-10,13H2,2-3H3
InChIKeyOKKSIGJPJFQTEL-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.64
Rot. Bonds11

About 3,4-diethoxy-N-hept-6-enylaniline

3,4-diethoxy-N-hept-6-enylaniline (PubChem CID 107006456) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3,4-diethoxy-N-hept-6-enylaniline.

Molecular Properties

Compound Name3,4-diethoxy-N-hept-6-enylaniline
PubChem CID107006456
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3,4-diethoxy-N-hept-6-enylaniline
SMILESC=CCCCCCNc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H27NO2/c1-4-7-8-9-10-13-18-15-11-12-16(19-5-2)17(14-15)20-6-3/h4,11-12,14,18H,1,5-10,13H2,2-3H3
InChIKeyOKKSIGJPJFQTEL-UHFFFAOYSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-hept-6-enyl-3,4-dimethoxyaniline
CID 107006447
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
N-[5-(3,4-diethoxyanilino)pentyl]propane-2-sulfonamide
CID 59549730
3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
CID 63191159
4-ethyl-N-hept-6-enyl-3-methylaniline
CID 114250202
N-butyl-3,4-dipropoxyaniline
CID 83961551
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
N-oct-7-enylaniline
CID 101291024
N-but-3-en-2-yl-3,4-diethoxyaniline
CID 114014515
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3,4-dimethylaniline
CID 126121742

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-hept-6-enylaniline?
The IUPAC name of 3,4-diethoxy-N-hept-6-enylaniline (CID 107006456) is 3,4-diethoxy-N-hept-6-enylaniline.
What is the SMILES notation for 3,4-diethoxy-N-hept-6-enylaniline?
The canonical SMILES for 3,4-diethoxy-N-hept-6-enylaniline is C=CCCCCCNc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3,4-diethoxy-N-hept-6-enylaniline?
The InChIKey is OKKSIGJPJFQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-7-8-9-10-13-18-15-11-12-16(19-5-2)17(14-15)20-6-3/h4,11-12,14,18H,1,5-10,13H2,2-3H3.
What are the key properties of 3,4-diethoxy-N-hept-6-enylaniline?
3,4-diethoxy-N-hept-6-enylaniline has a molecular weight of 277.41 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-hept-6-enylaniline is sourced from PubChem (CID 107006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).