(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine

C12H16BrNO2 — CID 117460762

IUPAC(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
SMILESCOc1c(Br)cc(/C=C/CN)c(OC)c1C
InChIInChI=1S/C12H16BrNO2/c1-8-11(15-2)9(5-4-6-14)7-10(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyHYRUFDQEQXVPAG-SNAWJCMRSA-N
MW286.17 g/mol
LogP2.75
Rot. Bonds4

About (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine

(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine (PubChem CID 117460762) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
PubChem CID117460762
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
SMILESCOc1c(Br)cc(/C=C/CN)c(OC)c1C
InChIInChI=1S/C12H16BrNO2/c1-8-11(15-2)9(5-4-6-14)7-10(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyHYRUFDQEQXVPAG-SNAWJCMRSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578
(E)-3-(5-bromo-2,3-dimethylphenyl)prop-2-en-1-amine
CID 117352410
(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351505

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine (CID 117460762) is (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine is COc1c(Br)cc(/C=C/CN)c(OC)c1C.
What is the InChIKey of (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine?
The InChIKey is HYRUFDQEQXVPAG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-11(15-2)9(5-4-6-14)7-10(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine?
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine has a molecular weight of 286.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117460762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).