N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine

C17H27Br2NO — CID 10319992

IUPACN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNCCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C17H27Br2NO/c1-3-4-5-6-7-8-10-20-11-9-14-12-15(18)17(21-2)16(19)13-14/h12-13,20H,3-11H2,1-2H3
InChIKeyDEMAMOHIODBQHV-UHFFFAOYSA-N
MW421.22 g/mol
LogP5.71
Rot. Bonds11

About N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine

N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine (PubChem CID 10319992) has the molecular formula C17H27Br2NO and a molecular weight of 421.22 g/mol. Its IUPAC name is N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine
PubChem CID10319992
Molecular FormulaC17H27Br2NO
Molecular Weight421.22 g/mol
Exact Mass419.05
IUPAC NameN-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNCCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C17H27Br2NO/c1-3-4-5-6-7-8-10-20-11-9-14-12-15(18)17(21-2)16(19)13-14/h12-13,20H,3-11H2,1-2H3
InChIKeyDEMAMOHIODBQHV-UHFFFAOYSA-N
XLogP5.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.22
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine?
The IUPAC name of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine (CID 10319992) is N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine is CCCCCCCCNCCc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine?
The InChIKey is DEMAMOHIODBQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br2NO/c1-3-4-5-6-7-8-10-20-11-9-14-12-15(18)17(21-2)16(19)13-14/h12-13,20H,3-11H2,1-2H3.
What are the key properties of N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine?
N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine has a molecular weight of 421.22 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dibromo-4-methoxyphenyl)ethyl]octan-1-amine is sourced from PubChem (CID 10319992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).