4-bromo-N-ethylbutan-2-amine

C6H14BrN — CID 83179522

IUPAC4-bromo-N-ethylbutan-2-amine
SMILESCCNC(C)CCBr
InChIInChI=1S/C6H14BrN/c1-3-8-6(2)4-5-7/h6,8H,3-5H2,1-2H3
InChIKeyPBYXPFXUDUJCBM-UHFFFAOYSA-N
MW180.09 g/mol
LogP1.77
Rot. Bonds4

About 4-bromo-N-ethylbutan-2-amine

4-bromo-N-ethylbutan-2-amine (PubChem CID 83179522) has the molecular formula C6H14BrN and a molecular weight of 180.09 g/mol. Its IUPAC name is 4-bromo-N-ethylbutan-2-amine.

Molecular Properties

Compound Name4-bromo-N-ethylbutan-2-amine
PubChem CID83179522
Molecular FormulaC6H14BrN
Molecular Weight180.09 g/mol
Exact Mass179.03
IUPAC Name4-bromo-N-ethylbutan-2-amine
SMILESCCNC(C)CCBr
InChIInChI=1S/C6H14BrN/c1-3-8-6(2)4-5-7/h6,8H,3-5H2,1-2H3
InChIKeyPBYXPFXUDUJCBM-UHFFFAOYSA-N
XLogP1.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethylbutan-2-amine?
The IUPAC name of 4-bromo-N-ethylbutan-2-amine (CID 83179522) is 4-bromo-N-ethylbutan-2-amine.
What is the SMILES notation for 4-bromo-N-ethylbutan-2-amine?
The canonical SMILES for 4-bromo-N-ethylbutan-2-amine is CCNC(C)CCBr.
What is the InChIKey of 4-bromo-N-ethylbutan-2-amine?
The InChIKey is PBYXPFXUDUJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrN/c1-3-8-6(2)4-5-7/h6,8H,3-5H2,1-2H3.
What are the key properties of 4-bromo-N-ethylbutan-2-amine?
4-bromo-N-ethylbutan-2-amine has a molecular weight of 180.09 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethylbutan-2-amine is sourced from PubChem (CID 83179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).