2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide

C8H16BrNO3 — CID 107906051

IUPAC2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
SMILESCCC(CO)(CO)NC(=O)C(C)Br
InChIInChI=1S/C8H16BrNO3/c1-3-8(4-11,5-12)10-7(13)6(2)9/h6,11-12H,3-5H2,1-2H3,(H,10,13)
InChIKeyLHMTZDFIXXJZFX-UHFFFAOYSA-N
MW254.12 g/mol
LogP0.02
Rot. Bonds5

About 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide

2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide (PubChem CID 107906051) has the molecular formula C8H16BrNO3 and a molecular weight of 254.12 g/mol. Its IUPAC name is 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
PubChem CID107906051
Molecular FormulaC8H16BrNO3
Molecular Weight254.12 g/mol
Exact Mass253.03
IUPAC Name2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
SMILESCCC(CO)(CO)NC(=O)C(C)Br
InChIInChI=1S/C8H16BrNO3/c1-3-8(4-11,5-12)10-7(13)6(2)9/h6,11-12H,3-5H2,1-2H3,(H,10,13)
InChIKeyLHMTZDFIXXJZFX-UHFFFAOYSA-N
XLogP0.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
2-bromo-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62856180
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 103891023
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylbutanamide
CID 114010724
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylpentanamide
CID 107865586
2-(aminomethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylpentanamide
CID 114010603
[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
(2R)-2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-3,3-dimethylbutanamide
CID 103929829
N-(3-ethylpentan-3-yl)-2-sulfanylpropanamide
CID 107031126
(2R)-2-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-methylsulfanylbutanamide
CID 107865640
N-[3-(hydroxymethyl)pentan-3-yl]-2-(propylsulfonylamino)propanamide
CID 55082542

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide?
The IUPAC name of 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide (CID 107906051) is 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide.
What is the SMILES notation for 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide?
The canonical SMILES for 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide is CCC(CO)(CO)NC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide?
The InChIKey is LHMTZDFIXXJZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3/c1-3-8(4-11,5-12)10-7(13)6(2)9/h6,11-12H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide?
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide has a molecular weight of 254.12 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide is sourced from PubChem (CID 107906051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).