N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine

C12H15Br2NO2 — CID 79403871

IUPACN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C12H15Br2NO2/c1-3-4-15-5-6-17-12-8-9(13)11(16-2)7-10(12)14/h3,7-8,15H,1,4-6H2,2H3
InChIKeyYPCUALDJCXNLGB-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine (PubChem CID 79403871) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
PubChem CID79403871
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC NameN-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C12H15Br2NO2/c1-3-4-15-5-6-17-12-8-9(13)11(16-2)7-10(12)14/h3,7-8,15H,1,4-6H2,2H3
InChIKeyYPCUALDJCXNLGB-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 79403943
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 79406822
5-(2,5-dibromo-4-methoxyphenoxy)-N-propylpentan-1-amine
CID 79403637
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
N-[2-(2-propoxyphenoxy)ethyl]prop-2-en-1-amine
CID 55092999
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]-2-methylaniline
CID 79407221
N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
CID 2994493
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
CID 2298377
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine (CID 79403871) is N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1cc(Br)c(OC)cc1Br.
What is the InChIKey of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is YPCUALDJCXNLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-3-4-15-5-6-17-12-8-9(13)11(16-2)7-10(12)14/h3,7-8,15H,1,4-6H2,2H3.
What are the key properties of N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine?
N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 365.07 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dibromo-4-methoxyphenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 79403871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).