2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine

C18H30Br2N2 — CID 132917339

IUPAC2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
SMILESCCCCCCNc1cc(Br)c(NCCCCCC)cc1Br
InChIInChI=1S/C18H30Br2N2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-14,21-22H,3-12H2,1-2H3
InChIKeyPJQBPCRIDBZPJO-UHFFFAOYSA-N
MW434.26 g/mol
LogP7.20
Rot. Bonds12

About 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine

2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine (PubChem CID 132917339) has the molecular formula C18H30Br2N2 and a molecular weight of 434.26 g/mol. Its IUPAC name is 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine.

Molecular Properties

Compound Name2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
PubChem CID132917339
Molecular FormulaC18H30Br2N2
Molecular Weight434.26 g/mol
Exact Mass432.08
IUPAC Name2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
SMILESCCCCCCNc1cc(Br)c(NCCCCCC)cc1Br
InChIInChI=1S/C18H30Br2N2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-14,21-22H,3-12H2,1-2H3
InChIKeyPJQBPCRIDBZPJO-UHFFFAOYSA-N
XLogP7.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.26
LogP ≤ 57.20
H-Bond Donors ≤ 52
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-N-decylaniline
CID 63492917
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588
5-bromo-6-(heptylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741354
2-bromo-4-chloro-N-octylaniline
CID 81263323
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
2-bromo-4-chloro-N-decylaniline
CID 81271334
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
4-bromo-N-heptyl-2-methylaniline
CID 43129195
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-2-ethyl-N-heptylaniline
CID 81292359
2,6-dibromo-N-decylaniline
CID 107599083
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine?
The IUPAC name of 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine (CID 132917339) is 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine.
What is the SMILES notation for 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine?
The canonical SMILES for 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine is CCCCCCNc1cc(Br)c(NCCCCCC)cc1Br.
What is the InChIKey of 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine?
The InChIKey is PJQBPCRIDBZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Br2N2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-14,21-22H,3-12H2,1-2H3.
What are the key properties of 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine?
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine has a molecular weight of 434.26 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine is sourced from PubChem (CID 132917339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).