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

C12H17NO2 — CID 116811328

IUPAC(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
SMILESCOc1cccc(OC)c1/C=C/CCN
InChIInChI=1S/C12H17NO2/c1-14-11-7-5-8-12(15-2)10(11)6-3-4-9-13/h3,5-8H,4,9,13H2,1-2H3/b6-3+
InChIKeyZOZODCVFDGLNSG-ZZXKWVIFSA-N
MW207.27 g/mol
LogP2.07
Rot. Bonds5

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

(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine (PubChem CID 116811328) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
PubChem CID116811328
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
SMILESCOc1cccc(OC)c1/C=C/CCN
InChIInChI=1S/C12H17NO2/c1-14-11-7-5-8-12(15-2)10(11)6-3-4-9-13/h3,5-8H,4,9,13H2,1-2H3/b6-3+
InChIKeyZOZODCVFDGLNSG-ZZXKWVIFSA-N
XLogP2.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(2,6-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 116811330
(E)-5-(2-fluoro-3-methoxyphenyl)pent-3-en-1-amine
CID 104795621
(E)-3-[2-(1,1-difluoroethyl)-6-methoxyphenyl]prop-2-en-1-amine
CID 117326640
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
3-(2,6-dimethoxyphenyl)prop-2-enal
CID 54191678
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
CID 76996979
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine (CID 116811328) is (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine is COc1cccc(OC)c1/C=C/CCN.
What is the InChIKey of (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine?
The InChIKey is ZOZODCVFDGLNSG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H17NO2/c1-14-11-7-5-8-12(15-2)10(11)6-3-4-9-13/h3,5-8H,4,9,13H2,1-2H3/b6-3+.
What are the key properties of (E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine?
(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine has a molecular weight of 207.27 g/mol, XLogP of 2.07, 5 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)but-3-en-1-amine is sourced from PubChem (CID 116811328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).