N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine

C16H21Br2N — CID 60781439

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine
SMILESCC(NCCC1=CCCCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C16H21Br2N/c1-12(15-8-7-14(17)11-16(15)18)19-10-9-13-5-3-2-4-6-13/h5,7-8,11-12,19H,2-4,6,9-10H2,1H3
InChIKeyUOFPAMLUBGYTSL-UHFFFAOYSA-N
MW387.16 g/mol
LogP5.75
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine

N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine (PubChem CID 60781439) has the molecular formula C16H21Br2N and a molecular weight of 387.16 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine
PubChem CID60781439
Molecular FormulaC16H21Br2N
Molecular Weight387.16 g/mol
Exact Mass385.00
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine
SMILESCC(NCCC1=CCCCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C16H21Br2N/c1-12(15-8-7-14(17)11-16(15)18)19-10-9-13-5-3-2-4-6-13/h5,7-8,11-12,19H,2-4,6,9-10H2,1H3
InChIKeyUOFPAMLUBGYTSL-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.16
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine (CID 60781439) is N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine is CC(NCCC1=CCCCC1)c1ccc(Br)cc1Br.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine?
The InChIKey is UOFPAMLUBGYTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N/c1-12(15-8-7-14(17)11-16(15)18)19-10-9-13-5-3-2-4-6-13/h5,7-8,11-12,19H,2-4,6,9-10H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine?
N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine has a molecular weight of 387.16 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(2,4-dibromophenyl)ethanamine is sourced from PubChem (CID 60781439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).