3-chloro-2-methyl-N-octylaniline

C15H24ClN — CID 43129192

IUPAC3-chloro-2-methyl-N-octylaniline
SMILESCCCCCCCCNc1cccc(Cl)c1C
InChIInChI=1S/C15H24ClN/c1-3-4-5-6-7-8-12-17-15-11-9-10-14(16)13(15)2/h9-11,17H,3-8,12H2,1-2H3
InChIKeyPVWWQVYJKRHMLM-UHFFFAOYSA-N
MW253.82 g/mol
LogP5.42
Rot. Bonds8

About 3-chloro-2-methyl-N-octylaniline

3-chloro-2-methyl-N-octylaniline (PubChem CID 43129192) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-octylaniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-octylaniline
PubChem CID43129192
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name3-chloro-2-methyl-N-octylaniline
SMILESCCCCCCCCNc1cccc(Cl)c1C
InChIInChI=1S/C15H24ClN/c1-3-4-5-6-7-8-12-17-15-11-9-10-14(16)13(15)2/h9-11,17H,3-8,12H2,1-2H3
InChIKeyPVWWQVYJKRHMLM-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.82
LogP ≤ 55.42
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

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CID 104834589
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3-chloro-2-fluoro-N-octylaniline
CID 43129398
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3-fluoro-2-methyl-N-octylaniline
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2-(3-chloro-2-methylanilino)-N-pentylacetamide
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methyl 6-(3-chloro-2-methylanilino)hexanoate
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-octylaniline?
The IUPAC name of 3-chloro-2-methyl-N-octylaniline (CID 43129192) is 3-chloro-2-methyl-N-octylaniline.
What is the SMILES notation for 3-chloro-2-methyl-N-octylaniline?
The canonical SMILES for 3-chloro-2-methyl-N-octylaniline is CCCCCCCCNc1cccc(Cl)c1C.
What is the InChIKey of 3-chloro-2-methyl-N-octylaniline?
The InChIKey is PVWWQVYJKRHMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN/c1-3-4-5-6-7-8-12-17-15-11-9-10-14(16)13(15)2/h9-11,17H,3-8,12H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-octylaniline?
3-chloro-2-methyl-N-octylaniline has a molecular weight of 253.82 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-octylaniline is sourced from PubChem (CID 43129192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).