2,4-dibromo-6-dodecan-5-ylaniline

C18H29Br2N — CID 166959193

IUPAC2,4-dibromo-6-dodecan-5-ylaniline
SMILESCCCCCCCC(CCCC)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C18H29Br2N/c1-3-5-7-8-9-11-14(10-6-4-2)16-12-15(19)13-17(20)18(16)21/h12-14H,3-11,21H2,1-2H3
InChIKeyHISQHQUUEOKPKM-UHFFFAOYSA-N
MW419.25 g/mol
LogP7.43
Rot. Bonds10

About 2,4-dibromo-6-dodecan-5-ylaniline

2,4-dibromo-6-dodecan-5-ylaniline (PubChem CID 166959193) has the molecular formula C18H29Br2N and a molecular weight of 419.25 g/mol. Its IUPAC name is 2,4-dibromo-6-dodecan-5-ylaniline.

Molecular Properties

Compound Name2,4-dibromo-6-dodecan-5-ylaniline
PubChem CID166959193
Molecular FormulaC18H29Br2N
Molecular Weight419.25 g/mol
Exact Mass417.07
IUPAC Name2,4-dibromo-6-dodecan-5-ylaniline
SMILESCCCCCCCC(CCCC)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C18H29Br2N/c1-3-5-7-8-9-11-14(10-6-4-2)16-12-15(19)13-17(20)18(16)21/h12-14H,3-11,21H2,1-2H3
InChIKeyHISQHQUUEOKPKM-UHFFFAOYSA-N
XLogP7.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.25
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171307375
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
CID 171218992
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
1-(2-amino-5-bromophenyl)undecan-1-ol
CID 82703415
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872
2-icosan-9-ylaniline
CID 22408958
4-bromo-2-heptyl-1-undecan-4-ylbenzene
CID 155155349
1-(2-amino-5-bromophenyl)hexan-1-ol
CID 82703402

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-dodecan-5-ylaniline?
The IUPAC name of 2,4-dibromo-6-dodecan-5-ylaniline (CID 166959193) is 2,4-dibromo-6-dodecan-5-ylaniline.
What is the SMILES notation for 2,4-dibromo-6-dodecan-5-ylaniline?
The canonical SMILES for 2,4-dibromo-6-dodecan-5-ylaniline is CCCCCCCC(CCCC)c1cc(Br)cc(Br)c1N.
What is the InChIKey of 2,4-dibromo-6-dodecan-5-ylaniline?
The InChIKey is HISQHQUUEOKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br2N/c1-3-5-7-8-9-11-14(10-6-4-2)16-12-15(19)13-17(20)18(16)21/h12-14H,3-11,21H2,1-2H3.
What are the key properties of 2,4-dibromo-6-dodecan-5-ylaniline?
2,4-dibromo-6-dodecan-5-ylaniline has a molecular weight of 419.25 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-dodecan-5-ylaniline is sourced from PubChem (CID 166959193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).