1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine

C17H28ClN — CID 115832279

IUPAC1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-11-12-16(18)14(3)13-15/h11-13,17,19H,4-10H2,1-3H3
InChIKeyHMTNZQKBUSNMDD-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.66
Rot. Bonds9

About 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine

1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine (PubChem CID 115832279) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
PubChem CID115832279
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-11-12-16(18)14(3)13-15/h11-13,17,19H,4-10H2,1-3H3
InChIKeyHMTNZQKBUSNMDD-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.87
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
CID 115833499
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
1-(3-chloro-4-iodophenyl)-N-ethyldecan-1-amine
CID 103214873
1-(4-chloro-3-methylphenyl)-N-methylpentan-1-amine
CID 115832927
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
1-(4-chlorophenyl)-N-ethylhexan-1-amine
CID 43488947
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
1-(3,4-diethylphenyl)-N-ethylheptan-1-amine
CID 114752651
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-(4-chloro-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054934
1-(4-chloro-3-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024069
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine (CID 115832279) is 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine?
The InChIKey is HMTNZQKBUSNMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-11-12-16(18)14(3)13-15/h11-13,17,19H,4-10H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine?
1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-N-ethyloctan-1-amine is sourced from PubChem (CID 115832279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).