2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine

C14H23BrN2 — CID 114048289

IUPAC2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine
SMILESCCC(C)CN(CC)c1cc(C)c(N)cc1Br
InChIInChI=1S/C14H23BrN2/c1-5-10(3)9-17(6-2)14-7-11(4)13(16)8-12(14)15/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyWTFCYZOJKKIXLZ-UHFFFAOYSA-N
MW299.26 g/mol
LogP4.21
Rot. Bonds5

About 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine

2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine (PubChem CID 114048289) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine
PubChem CID114048289
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine
SMILESCCC(C)CN(CC)c1cc(C)c(N)cc1Br
InChIInChI=1S/C14H23BrN2/c1-5-10(3)9-17(6-2)14-7-11(4)13(16)8-12(14)15/h7-8,10H,5-6,9,16H2,1-4H3
InChIKeyWTFCYZOJKKIXLZ-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine (CID 114048289) is 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine is CCC(C)CN(CC)c1cc(C)c(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine?
The InChIKey is WTFCYZOJKKIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-5-10(3)9-17(6-2)14-7-11(4)13(16)8-12(14)15/h7-8,10H,5-6,9,16H2,1-4H3.
What are the key properties of 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine?
2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine has a molecular weight of 299.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-ethyl-5-methyl-1-N-(2-methylbutyl)benzene-1,4-diamine is sourced from PubChem (CID 114048289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).