2-bromo-4-chloro-N-octylaniline

C14H21BrClN — CID 81263323

IUPAC2-bromo-4-chloro-N-octylaniline
SMILESCCCCCCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3
InChIKeyMKTGRDKXPQVQOQ-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.87
Rot. Bonds8

About 2-bromo-4-chloro-N-octylaniline

2-bromo-4-chloro-N-octylaniline (PubChem CID 81263323) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-octylaniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-octylaniline
PubChem CID81263323
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC Name2-bromo-4-chloro-N-octylaniline
SMILESCCCCCCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3
InChIKeyMKTGRDKXPQVQOQ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.87
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

2-bromo-4-chloro-N-decylaniline
CID 81271334
2,4-dichloro-N-decylaniline
CID 63489638
4-chloro-2-fluoro-N-heptylaniline
CID 43716552
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
4-chloro-N-decyl-2-iodoaniline
CID 107635321
3-(2-bromo-4-chloroanilino)propan-1-ol
CID 80979319
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
2-bromo-4-chloro-N-(2-fluoroethyl)aniline
CID 81270421
4-chloro-2-(decylamino)benzonitrile
CID 64919418
N-butyl-4-chloro-2-iodoaniline
CID 107632190
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
2,5-dibromo-N-decylaniline
CID 63492917

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-octylaniline?
The IUPAC name of 2-bromo-4-chloro-N-octylaniline (CID 81263323) is 2-bromo-4-chloro-N-octylaniline.
What is the SMILES notation for 2-bromo-4-chloro-N-octylaniline?
The canonical SMILES for 2-bromo-4-chloro-N-octylaniline is CCCCCCCCNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-octylaniline?
The InChIKey is MKTGRDKXPQVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-10-17-14-9-8-12(16)11-13(14)15/h8-9,11,17H,2-7,10H2,1H3.
What are the key properties of 2-bromo-4-chloro-N-octylaniline?
2-bromo-4-chloro-N-octylaniline has a molecular weight of 318.69 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-octylaniline is sourced from PubChem (CID 81263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).