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

C11H14BrNO — CID 117393264

IUPAC(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(Br)cc1C
InChIInChI=1S/C11H14BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyPSEYIJPVSRQIBO-ONEGZZNKSA-N
MW256.14 g/mol
LogP2.74
Rot. Bonds3

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

(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine (PubChem CID 117393264) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
PubChem CID117393264
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(Br)cc1C
InChIInChI=1S/C11H14BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+
InChIKeyPSEYIJPVSRQIBO-ONEGZZNKSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117391619
4-(2-bromo-4,5-dimethoxyphenyl)but-3-en-1-amine
CID 76996979
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
(E)-3-[2-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359378
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
(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-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine (CID 117393264) is (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine is COc1cc(/C=C/CN)c(Br)cc1C.
What is the InChIKey of (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine?
The InChIKey is PSEYIJPVSRQIBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8-6-10(12)9(4-3-5-13)7-11(8)14-2/h3-4,6-7H,5,13H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine?
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine has a molecular weight of 256.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117393264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).