N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

C18H26ClN — CID 106656210

IUPACN-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cc(Cl)ccc1C
InChIInChI=1S/C18H26ClN/c1-3-20-18(15-9-7-5-4-6-8-10-15)17-13-16(19)12-11-14(17)2/h9,11-13,18,20H,3-8,10H2,1-2H3/b15-9+
InChIKeyBHKHAJDGYGZHFX-OQLLNIDSSA-N
MW291.87 g/mol
LogP5.58
Rot. Bonds4

About N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine

N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (PubChem CID 106656210) has the molecular formula C18H26ClN and a molecular weight of 291.87 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
PubChem CID106656210
Molecular FormulaC18H26ClN
Molecular Weight291.87 g/mol
Exact Mass291.18
IUPAC NameN-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cc(Cl)ccc1C
InChIInChI=1S/C18H26ClN/c1-3-20-18(15-9-7-5-4-6-8-10-15)17-13-16(19)12-11-14(17)2/h9,11-13,18,20H,3-8,10H2,1-2H3/b15-9+
InChIKeyBHKHAJDGYGZHFX-OQLLNIDSSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.87
LogP ≤ 55.58
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

N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
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-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106656476
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine (CID 106656210) is N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1cc(Cl)ccc1C.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
The InChIKey is BHKHAJDGYGZHFX-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H26ClN/c1-3-20-18(15-9-7-5-4-6-8-10-15)17-13-16(19)12-11-14(17)2/h9,11-13,18,20H,3-8,10H2,1-2H3/b15-9+.
What are the key properties of N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine?
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine has a molecular weight of 291.87 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine is sourced from PubChem (CID 106656210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).