(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine

C14H21NO2 — CID 116811330

IUPAC(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
SMILESCCNCC/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C14H21NO2/c1-4-15-11-6-5-8-12-13(16-2)9-7-10-14(12)17-3/h5,7-10,15H,4,6,11H2,1-3H3/b8-5+
InChIKeyKHTYQHRBYQQCLF-VMPITWQZSA-N
MW235.33 g/mol
LogP2.72
Rot. Bonds7

About (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine

(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine (PubChem CID 116811330) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
PubChem CID116811330
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
SMILESCCNCC/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C14H21NO2/c1-4-15-11-6-5-8-12-13(16-2)9-7-10-14(12)17-3/h5,7-10,15H,4,6,11H2,1-3H3/b8-5+
InChIKeyKHTYQHRBYQQCLF-VMPITWQZSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
CID 116811328
4-(2,5-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79592499
4-(2-ethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79590816
3-(2,6-dimethoxyphenyl)prop-2-enal
CID 54191678
N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79592283
N-ethyl-5-(2-methoxyphenyl)-4-methylpent-3-en-1-amine
CID 79599249
N-ethyl-4-(4-methoxy-2-methylphenyl)but-3-en-1-amine
CID 79589795
4-(3,4-dimethylphenyl)-N-ethylbut-3-en-1-amine
CID 79592282
N-[(2,6-dimethoxyphenyl)methyl]ethanamine
CID 43163718
3-(2,3-dimethoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79346794
(E)-N-ethyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546326
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine (CID 116811330) is (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine is CCNCC/C=C/c1c(OC)cccc1OC.
What is the InChIKey of (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is KHTYQHRBYQQCLF-VMPITWQZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15-11-6-5-8-12-13(16-2)9-7-10-14(12)17-3/h5,7-10,15H,4,6,11H2,1-3H3/b8-5+.
What are the key properties of (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 116811330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).