N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine

C15H23Br2NO2 — CID 29224940

IUPACN-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCOCC
InChIInChI=1S/C15H23Br2NO2/c1-3-7-20-15-12(9-13(16)10-14(15)17)11-18-6-5-8-19-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyASCRUVQDDVJELO-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.52
Rot. Bonds10

About N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine

N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 29224940) has the molecular formula C15H23Br2NO2 and a molecular weight of 409.16 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID29224940
Molecular FormulaC15H23Br2NO2
Molecular Weight409.16 g/mol
Exact Mass407.01
IUPAC NameN-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCCOc1c(Br)cc(Br)cc1CNCCCOCC
InChIInChI=1S/C15H23Br2NO2/c1-3-7-20-15-12(9-13(16)10-14(15)17)11-18-6-5-8-19-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyASCRUVQDDVJELO-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.52
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-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
CID 29241687
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241691
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
4-ethoxy-N-[2-(2,4,6-tribromophenoxy)ethyl]butan-1-amine
CID 62572377
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclooctanamine
CID 29225030
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
N-[2-(2,4,6-tribromophenoxy)ethyl]hexan-1-amine
CID 63507010
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
CID 43220909

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine (CID 29224940) is N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine is CCCOc1c(Br)cc(Br)cc1CNCCCOCC.
What is the InChIKey of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is ASCRUVQDDVJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO2/c1-3-7-20-15-12(9-13(16)10-14(15)17)11-18-6-5-8-19-4-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine?
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 409.16 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 29224940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).