N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

C17H23ClIN — CID 106656144

IUPACN-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H23ClIN/c1-2-20-17(13-8-6-4-3-5-7-9-13)14-10-11-16(19)15(18)12-14/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+
InChIKeyHWDHUJAIHXAOLV-MDWZMJQESA-N
MW403.74 g/mol
LogP5.88
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106656144) has the molecular formula C17H23ClIN and a molecular weight of 403.74 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106656144
Molecular FormulaC17H23ClIN
Molecular Weight403.74 g/mol
Exact Mass403.06
IUPAC NameN-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C17H23ClIN/c1-2-20-17(13-8-6-4-3-5-7-9-13)14-10-11-16(19)15(18)12-14/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+
InChIKeyHWDHUJAIHXAOLV-MDWZMJQESA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[cyclohexen-1-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63505798
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine
CID 106652417
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106656144) is N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is HWDHUJAIHXAOLV-MDWZMJQESA-N. The full InChI is InChI=1S/C17H23ClIN/c1-2-20-17(13-8-6-4-3-5-7-9-13)14-10-11-16(19)15(18)12-14/h8,10-12,17,20H,2-7,9H2,1H3/b13-8+.
What are the key properties of N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 403.74 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106656144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).