3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine

C14H19Br2NO2 — CID 79340767

IUPAC3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCCOc1c(Br)cc(C=CCNCCOC)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-3-19-14-12(15)9-11(10-13(14)16)5-4-6-17-7-8-18-2/h4-5,9-10,17H,3,6-8H2,1-2H3
InChIKeyOHXPBBNZRJLDNC-UHFFFAOYSA-N
MW393.12 g/mol
LogP3.86
Rot. Bonds8

About 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine

3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 79340767) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID79340767
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Name3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCCOc1c(Br)cc(C=CCNCCOC)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-3-19-14-12(15)9-11(10-13(14)16)5-4-6-17-7-8-18-2/h4-5,9-10,17H,3,6-8H2,1-2H3
InChIKeyOHXPBBNZRJLDNC-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340867
N-(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79341177
N-(2-methoxyethyl)-3-(3-methoxyphenyl)prop-2-en-1-amine
CID 79340458
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79347670
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225545
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
3-(2,6-dichlorophenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340039
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
N-(2-methoxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-amine
CID 79341174

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine (CID 79340767) is 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine is CCOc1c(Br)cc(C=CCNCCOC)cc1Br.
What is the InChIKey of 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is OHXPBBNZRJLDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-3-19-14-12(15)9-11(10-13(14)16)5-4-6-17-7-8-18-2/h4-5,9-10,17H,3,6-8H2,1-2H3.
What are the key properties of 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine?
3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 393.12 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 79340767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).