(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine

C12H16BrNO — CID 117428308

IUPAC(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
SMILESCOc1c(Br)c(C)cc(C)c1/C=C/CN
InChIInChI=1S/C12H16BrNO/c1-8-7-9(2)11(13)12(15-3)10(8)5-4-6-14/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyUBVDPYYTZLLWPT-SNAWJCMRSA-N
MW270.17 g/mol
LogP3.05
Rot. Bonds3

About (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine (PubChem CID 117428308) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
PubChem CID117428308
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
SMILESCOc1c(Br)c(C)cc(C)c1/C=C/CN
InChIInChI=1S/C12H16BrNO/c1-8-7-9(2)11(13)12(15-3)10(8)5-4-6-14/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyUBVDPYYTZLLWPT-SNAWJCMRSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
CID 117460751
(E)-3-(2,4-dimethoxy-3,6-dimethylphenyl)prop-2-en-1-amine
CID 117316453
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
CID 117483390
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
CID 117441571
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578
(E)-3-(4-tert-butyl-2,6-dimethylphenyl)prop-2-en-1-amine
CID 82285295
6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine (CID 117428308) is (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine is COc1c(Br)c(C)cc(C)c1/C=C/CN.
What is the InChIKey of (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine?
The InChIKey is UBVDPYYTZLLWPT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-7-9(2)11(13)12(15-3)10(8)5-4-6-14/h4-5,7H,6,14H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine has a molecular weight of 270.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117428308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).