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

C13H21BrN2 — CID 79477416

IUPAC4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine
SMILESCCC(C)CN(CC)c1cc(Br)ccc1N
InChIInChI=1S/C13H21BrN2/c1-4-10(3)9-16(5-2)13-8-11(14)6-7-12(13)15/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyOGBDZFMEHSFGET-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.90
Rot. Bonds5

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

4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine (PubChem CID 79477416) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine
PubChem CID79477416
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine
SMILESCCC(C)CN(CC)c1cc(Br)ccc1N
InChIInChI=1S/C13H21BrN2/c1-4-10(3)9-16(5-2)13-8-11(14)6-7-12(13)15/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyOGBDZFMEHSFGET-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.90
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 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine (CID 79477416) is 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine is CCC(C)CN(CC)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine?
The InChIKey is OGBDZFMEHSFGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-4-10(3)9-16(5-2)13-8-11(14)6-7-12(13)15/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine?
4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine has a molecular weight of 285.23 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-ethyl-2-N-(2-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 79477416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).