N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

C18H26BrNO — CID 106656814

IUPACN-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C18H26BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)16-12-11-15(19)13-17(16)21-2/h9,11-13,18,20H,3-8,10H2,1-2H3/b14-9+
InChIKeyGXNCIQONYYDVCM-NTEUORMPSA-N
MW352.32 g/mol
LogP5.39
Rot. Bonds5

About N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106656814) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106656814
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C18H26BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)16-12-11-15(19)13-17(16)21-2/h9,11-13,18,20H,3-8,10H2,1-2H3/b14-9+
InChIKeyGXNCIQONYYDVCM-NTEUORMPSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 115368980
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 62079394
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(4-bromo-2-methoxyphenyl)-(2,3-difluorophenyl)methyl]ethanamine
CID 115861975
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106656814) is N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1ccc(Br)cc1OC.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is GXNCIQONYYDVCM-NTEUORMPSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)16-12-11-15(19)13-17(16)21-2/h9,11-13,18,20H,3-8,10H2,1-2H3/b14-9+.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 352.32 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).