1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine

C17H28ClN — CID 106857215

IUPAC1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(C)cc1Cl
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-12-11-14(3)13-16(15)18/h11-13,17,19H,4-10H2,1-3H3
InChIKeyVULKKXUWMYGNCC-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.66
Rot. Bonds9

About 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine

1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine (PubChem CID 106857215) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
PubChem CID106857215
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1ccc(C)cc1Cl
InChIInChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-12-11-14(3)13-16(15)18/h11-13,17,19H,4-10H2,1-3H3
InChIKeyVULKKXUWMYGNCC-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-(2-chloro-4-methylphenyl)-N-propyloctan-1-amine
CID 106857214
1-(2-chloro-4-methylphenyl)-N-ethyl-4-phenylbutan-1-amine
CID 106857406
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine
CID 114752520
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624
1-(4-chloro-2-fluorophenyl)-N-ethylhexan-1-amine
CID 63417997
1-(2,3-dichlorophenyl)-N-ethylheptan-1-amine
CID 115833577
1-(2-chloro-4-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 106858377
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine (CID 106857215) is 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine?
The InChIKey is VULKKXUWMYGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-4-6-7-8-9-10-17(19-5-2)15-12-11-14(3)13-16(15)18/h11-13,17,19H,4-10H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine?
1-(2-chloro-4-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-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine is sourced from PubChem (CID 106857215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).