1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine

C16H21Br2N — CID 107947117

IUPAC1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C16H21Br2N/c1-19-16(12-7-5-3-2-4-6-8-12)14-10-9-13(17)11-15(14)18/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+
InChIKeyVSJYTKPPWSOBIH-KPKJPENVSA-N
MW387.16 g/mol
LogP5.75
Rot. Bonds3

About 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine

1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine (PubChem CID 107947117) has the molecular formula C16H21Br2N and a molecular weight of 387.16 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
PubChem CID107947117
Molecular FormulaC16H21Br2N
Molecular Weight387.16 g/mol
Exact Mass385.00
IUPAC Name1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1Br
InChIInChI=1S/C16H21Br2N/c1-19-16(12-7-5-3-2-4-6-8-12)14-10-9-13(17)11-15(14)18/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+
InChIKeyVSJYTKPPWSOBIH-KPKJPENVSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 115368980
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
1-(2-bromo-5-methylphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 81109444
[(1E)-cycloocten-1-yl]-(2,4-dibromophenyl)methanol
CID 107947929
1-(2-chloro-4-methylphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106859015
1-(2-bromo-5-methoxyphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106657320
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
(4-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methanamine
CID 106654796
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine (CID 107947117) is 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine is CNC(/C1=C/CCCCCC1)c1ccc(Br)cc1Br.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine?
The InChIKey is VSJYTKPPWSOBIH-KPKJPENVSA-N. The full InChI is InChI=1S/C16H21Br2N/c1-19-16(12-7-5-3-2-4-6-8-12)14-10-9-13(17)11-15(14)18/h7,9-11,16,19H,2-6,8H2,1H3/b12-7+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine?
1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine has a molecular weight of 387.16 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]-1-(2,4-dibromophenyl)-N-methylmethanamine is sourced from PubChem (CID 107947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).