(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine

C12H16BrNO2 — CID 117460751

IUPAC(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
SMILESCOc1cc(C)c(OC)c(Br)c1/C=C/CN
InChIInChI=1S/C12H16BrNO2/c1-8-7-10(15-2)9(5-4-6-14)11(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyGSPKRDNINPWBHM-SNAWJCMRSA-N
MW286.17 g/mol
LogP2.75
Rot. Bonds4

About (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine

(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine (PubChem CID 117460751) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
PubChem CID117460751
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
SMILESCOc1cc(C)c(OC)c(Br)c1/C=C/CN
InChIInChI=1S/C12H16BrNO2/c1-8-7-10(15-2)9(5-4-6-14)11(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+
InChIKeyGSPKRDNINPWBHM-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

(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
(E)-3-(2,4-dimethoxy-3,6-dimethylphenyl)prop-2-en-1-amine
CID 117316453
(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
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
(E)-3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]prop-2-en-1-amine
CID 117347125
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
(2-bromo-5,6-dimethoxy-3-methylphenyl)methanamine
CID 84710081
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine (CID 117460751) is (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine is COc1cc(C)c(OC)c(Br)c1/C=C/CN.
What is the InChIKey of (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine?
The InChIKey is GSPKRDNINPWBHM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-7-10(15-2)9(5-4-6-14)11(13)12(8)16-3/h4-5,7H,6,14H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine?
(E)-3-(2-bromo-3,6-dimethoxy-4-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-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117460751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).