N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

C18H26ClN — CID 106652441

IUPACN-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN/c1-2-14-20-18(16-10-12-17(19)13-11-16)15-8-6-4-3-5-7-9-15/h8,10-13,18,20H,2-7,9,14H2,1H3/b15-8+
InChIKeyLAERPDAGGMDXLP-OVCLIPMQSA-N
MW291.87 g/mol
LogP5.66
Rot. Bonds5

About N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106652441) has the molecular formula C18H26ClN and a molecular weight of 291.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106652441
Molecular FormulaC18H26ClN
Molecular Weight291.87 g/mol
Exact Mass291.18
IUPAC NameN-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN/c1-2-14-20-18(16-10-12-17(19)13-11-16)15-8-6-4-3-5-7-9-15/h8,10-13,18,20H,2-7,9,14H2,1H3/b15-8+
InChIKeyLAERPDAGGMDXLP-OVCLIPMQSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.87
LogP ≤ 55.66
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-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(3-bromo-4-chlorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 107998718
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106654838
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106652441) is N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is LAERPDAGGMDXLP-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H26ClN/c1-2-14-20-18(16-10-12-17(19)13-11-16)15-8-6-4-3-5-7-9-15/h8,10-13,18,20H,2-7,9,14H2,1H3/b15-8+.
What are the key properties of N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine has a molecular weight of 291.87 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106652441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).