2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide

C14H21Br3N2 — CID 90471466

IUPAC2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide
SMILESBr.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C14H20Br2N2.BrH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
InChIKeyPUYWATQNUBMZKI-UHFFFAOYSA-N
MW457.05 g/mol
LogP5.14
Rot. Bonds3

About 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide

2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide (PubChem CID 90471466) has the molecular formula C14H21Br3N2 and a molecular weight of 457.05 g/mol. Its IUPAC name is 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide.

Molecular Properties

Compound Name2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide
PubChem CID90471466
Molecular FormulaC14H21Br3N2
Molecular Weight457.05 g/mol
Exact Mass453.93
IUPAC Name2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide
SMILESBr.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C14H20Br2N2.BrH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
InChIKeyPUYWATQNUBMZKI-UHFFFAOYSA-N
XLogP5.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide?
The IUPAC name of 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide (CID 90471466) is 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide.
What is the SMILES notation for 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide?
The canonical SMILES for 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide is Br.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide?
The InChIKey is PUYWATQNUBMZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2.BrH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H.
What are the key properties of 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide?
2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide has a molecular weight of 457.05 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrobromide is sourced from PubChem (CID 90471466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).