4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine

C12H16BrNO2 — CID 76996979

IUPAC4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
SMILESCOc1cc(Br)c(C=CCCN)cc1OC
InChIInChI=1S/C12H16BrNO2/c1-15-11-7-9(5-3-4-6-14)10(13)8-12(11)16-2/h3,5,7-8H,4,6,14H2,1-2H3
InChIKeyRPUZNADMOFVYIR-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.83
Rot. Bonds5

About 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine

4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine (PubChem CID 76996979) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
PubChem CID76996979
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
SMILESCOc1cc(Br)c(C=CCCN)cc1OC
InChIInChI=1S/C12H16BrNO2/c1-15-11-7-9(5-3-4-6-14)10(13)8-12(11)16-2/h3,5,7-8H,4,6,14H2,1-2H3
InChIKeyRPUZNADMOFVYIR-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
1-bromo-2-[(E)-2-(2-iodo-4,5-dimethoxyphenyl)ethenyl]-4,5-dimethoxybenzene
CID 102181393
4-(2-bromo-4-methylphenyl)but-3-en-1-amine
CID 170487934
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
(E)-4-(2,6-dimethoxyphenyl)but-3-en-1-amine
CID 116811328
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine?
The IUPAC name of 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine (CID 76996979) is 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine is COc1cc(Br)c(C=CCCN)cc1OC.
What is the InChIKey of 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine?
The InChIKey is RPUZNADMOFVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-15-11-7-9(5-3-4-6-14)10(13)8-12(11)16-2/h3,5,7-8H,4,6,14H2,1-2H3.
What are the key properties of 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine?
4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine has a molecular weight of 286.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 76996979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).