4-bromo-2-N-propan-2-ylbenzene-1,2-diamine

C9H13BrN2 — CID 59406382

IUPAC4-bromo-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,11H2,1-2H3
InChIKeyOXYJCZYMCDLXRM-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.85
Rot. Bonds2

About 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine

4-bromo-2-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 59406382) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-propan-2-ylbenzene-1,2-diamine
PubChem CID59406382
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-bromo-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,11H2,1-2H3
InChIKeyOXYJCZYMCDLXRM-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine (CID 59406382) is 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine is CC(C)Nc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is OXYJCZYMCDLXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-6(2)12-9-5-7(10)3-4-8(9)11/h3-6,12H,11H2,1-2H3.
What are the key properties of 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine?
4-bromo-2-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 229.12 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 59406382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).