3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine

C14H21Br2NO2 — CID 79403153

IUPAC3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C14H21Br2NO2/c1-4-5-17-8-10(2)9-19-14-7-11(15)13(18-3)6-12(14)16/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyZUDKISWJVRIDMW-UHFFFAOYSA-N
MW395.14 g/mol
LogP4.23
Rot. Bonds8

About 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine

3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine (PubChem CID 79403153) has the molecular formula C14H21Br2NO2 and a molecular weight of 395.14 g/mol. Its IUPAC name is 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine
PubChem CID79403153
Molecular FormulaC14H21Br2NO2
Molecular Weight395.14 g/mol
Exact Mass392.99
IUPAC Name3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C14H21Br2NO2/c1-4-5-17-8-10(2)9-19-14-7-11(15)13(18-3)6-12(14)16/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyZUDKISWJVRIDMW-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 54.23
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

2-(2,5-dibromo-4-methoxyphenoxy)-N-propylbutan-1-amine
CID 79404261
3-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 79403989
3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 65201278
5-(2,5-dibromo-4-methoxyphenoxy)-N-propylpentan-1-amine
CID 79403637
3-(2-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 62453534
1-(cyclopropylamino)-3-(2,5-dibromo-4-methoxyphenoxy)propan-2-ol
CID 79415250
1-(4-bromo-2,5-dimethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 105056859
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
3-(3-bromo-2,4-dimethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 103523899
N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106076653
N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 62104364
3-[(2-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075011

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine (CID 79403153) is 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine is CCCNCC(C)COc1cc(Br)c(OC)cc1Br.
What is the InChIKey of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine?
The InChIKey is ZUDKISWJVRIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO2/c1-4-5-17-8-10(2)9-19-14-7-11(15)13(18-3)6-12(14)16/h6-7,10,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine?
3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine has a molecular weight of 395.14 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 79403153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).