1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine

C16H25BrClN — CID 115567420

IUPAC1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)13-10-11-15(18)14(17)12-13/h10-12,16,19H,3-9H2,1-2H3
InChIKeyZDJWILYHKCVTEF-UHFFFAOYSA-N
MW346.74 g/mol
LogP6.11
Rot. Bonds9

About 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine

1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine (PubChem CID 115567420) has the molecular formula C16H25BrClN and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
PubChem CID115567420
Molecular FormulaC16H25BrClN
Molecular Weight346.74 g/mol
Exact Mass345.09
IUPAC Name1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)13-10-11-15(18)14(17)12-13/h10-12,16,19H,3-9H2,1-2H3
InChIKeyZDJWILYHKCVTEF-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.74
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)-N-ethylbutan-1-amine
CID 115567637
1-(3-bromo-4-chlorophenyl)-N-methylhexan-1-amine
CID 115567316
1-(3-bromo-4-chlorophenyl)-N-propylpentan-1-amine
CID 115567747
1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
CID 115832279
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
1-(3-bromo-4-chlorophenyl)heptan-1-amine
CID 115566954
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylheptan-1-amine
CID 115833562
1-(4-chlorophenyl)-N-ethylhexan-1-amine
CID 43488947

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine (CID 115567420) is 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine?
The InChIKey is ZDJWILYHKCVTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)13-10-11-15(18)14(17)12-13/h10-12,16,19H,3-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine?
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine has a molecular weight of 346.74 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine is sourced from PubChem (CID 115567420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).