2,4-dibromo-N-hexyl-5-methoxyaniline

C13H19Br2NO — CID 103411588

IUPAC2,4-dibromo-N-hexyl-5-methoxyaniline
SMILESCCCCCCNc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C13H19Br2NO/c1-3-4-5-6-7-16-12-9-13(17-2)11(15)8-10(12)14/h8-9,16H,3-7H2,1-2H3
InChIKeyVCSPGTUUPFBRFQ-UHFFFAOYSA-N
MW365.11 g/mol
LogP5.21
Rot. Bonds7

About 2,4-dibromo-N-hexyl-5-methoxyaniline

2,4-dibromo-N-hexyl-5-methoxyaniline (PubChem CID 103411588) has the molecular formula C13H19Br2NO and a molecular weight of 365.11 g/mol. Its IUPAC name is 2,4-dibromo-N-hexyl-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-hexyl-5-methoxyaniline
PubChem CID103411588
Molecular FormulaC13H19Br2NO
Molecular Weight365.11 g/mol
Exact Mass362.98
IUPAC Name2,4-dibromo-N-hexyl-5-methoxyaniline
SMILESCCCCCCNc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C13H19Br2NO/c1-3-4-5-6-7-16-12-9-13(17-2)11(15)8-10(12)14/h8-9,16H,3-7H2,1-2H3
InChIKeyVCSPGTUUPFBRFQ-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.11
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
N-hexyl-4,5-dimethoxy-2-methylaniline
CID 43228540
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
3-(2,4-dibromo-5-methoxyanilino)-N-ethylpropanamide
CID 103412756
2,5-dibromo-N-decylaniline
CID 63492917
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
2,4-dimethoxy-N-pentylaniline
CID 28570496
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
2,4-dibromo-N-(2-bromoprop-2-enyl)-5-methoxyaniline
CID 103413053
2-bromo-4-chloro-N-decylaniline
CID 81271334
2-bromo-4-chloro-N-octylaniline
CID 81263323

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-hexyl-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-hexyl-5-methoxyaniline (CID 103411588) is 2,4-dibromo-N-hexyl-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-hexyl-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-hexyl-5-methoxyaniline is CCCCCCNc1cc(OC)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-hexyl-5-methoxyaniline?
The InChIKey is VCSPGTUUPFBRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO/c1-3-4-5-6-7-16-12-9-13(17-2)11(15)8-10(12)14/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 2,4-dibromo-N-hexyl-5-methoxyaniline?
2,4-dibromo-N-hexyl-5-methoxyaniline has a molecular weight of 365.11 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-hexyl-5-methoxyaniline is sourced from PubChem (CID 103411588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).