2-bromo-N-(3-methylbutyl)propanamide

C8H16BrNO — CID 25219791

IUPAC2-bromo-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Br
InChIInChI=1S/C8H16BrNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyAWJGAHAVHAJGHN-UHFFFAOYSA-N
MW222.13 g/mol
LogP1.93
Rot. Bonds4

About 2-bromo-N-(3-methylbutyl)propanamide

2-bromo-N-(3-methylbutyl)propanamide (PubChem CID 25219791) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 2-bromo-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylbutyl)propanamide
PubChem CID25219791
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name2-bromo-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Br
InChIInChI=1S/C8H16BrNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyAWJGAHAVHAJGHN-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 51.93
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 2-bromo-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-bromo-N-(3-methylbutyl)propanamide (CID 25219791) is 2-bromo-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-bromo-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-bromo-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-(3-methylbutyl)propanamide?
The InChIKey is AWJGAHAVHAJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-bromo-N-(3-methylbutyl)propanamide?
2-bromo-N-(3-methylbutyl)propanamide has a molecular weight of 222.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 25219791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).