(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine

C10H11BrClNO — CID 117443203

IUPAC(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
SMILESCOc1c(Cl)cc(Br)cc1/C=C/CN
InChIInChI=1S/C10H11BrClNO/c1-14-10-7(3-2-4-13)5-8(11)6-9(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyIXKVNPRTNDHHBY-NSCUHMNNSA-N
MW276.56 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine

(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine (PubChem CID 117443203) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
PubChem CID117443203
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
SMILESCOc1c(Cl)cc(Br)cc1/C=C/CN
InChIInChI=1S/C10H11BrClNO/c1-14-10-7(3-2-4-13)5-8(11)6-9(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyIXKVNPRTNDHHBY-NSCUHMNNSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
CID 117302321
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117392432
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
(E)-3-(5-bromo-2,3-dimethylphenyl)prop-2-en-1-amine
CID 117352410
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117331523
6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117352025
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine (CID 117443203) is (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine is COc1c(Cl)cc(Br)cc1/C=C/CN.
What is the InChIKey of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine?
The InChIKey is IXKVNPRTNDHHBY-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrClNO/c1-14-10-7(3-2-4-13)5-8(11)6-9(10)12/h2-3,5-6H,4,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine?
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine has a molecular weight of 276.56 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117443203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).