1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine

C16H25BrClN — CID 115832368

IUPAC1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)14-12-13(17)10-11-15(14)18/h10-12,16,19H,3-9H2,1-2H3
InChIKeyQPLVUAKDELMKNN-UHFFFAOYSA-N
MW346.74 g/mol
LogP6.11
Rot. Bonds9

About 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine

1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine (PubChem CID 115832368) has the molecular formula C16H25BrClN and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
PubChem CID115832368
Molecular FormulaC16H25BrClN
Molecular Weight346.74 g/mol
Exact Mass345.09
IUPAC Name1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)14-12-13(17)10-11-15(14)18/h10-12,16,19H,3-9H2,1-2H3
InChIKeyQPLVUAKDELMKNN-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-(5-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115846020
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834587
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819
1-(5-bromo-2-chlorophenyl)-2-ethoxy-N-ethylethanamine
CID 105008140
1-(2,4-dibromophenyl)-N-propylheptan-1-amine
CID 107945392
1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115845773
1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
CID 115832279
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine (CID 115832368) is 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine?
The InChIKey is QPLVUAKDELMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClN/c1-3-5-6-7-8-9-16(19-4-2)14-12-13(17)10-11-15(14)18/h10-12,16,19H,3-9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine?
1-(5-bromo-2-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-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine is sourced from PubChem (CID 115832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).