2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide

C14H20BrNO2 — CID 55169772

IUPAC2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C14H20BrNO2/c1-10(2)13(15)14(18)16-12(9-17)8-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,18)
InChIKeyIJHOQZWUDOONBP-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.13
Rot. Bonds6

About 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide

2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide (PubChem CID 55169772) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
PubChem CID55169772
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C14H20BrNO2/c1-10(2)13(15)14(18)16-12(9-17)8-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,18)
InChIKeyIJHOQZWUDOONBP-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpent-4-enamide
CID 10857796
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4,4-trimethylpentanamide
CID 107861443
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 107861017
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide (CID 55169772) is 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide is CC(C)C(Br)C(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide?
The InChIKey is IJHOQZWUDOONBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)13(15)14(18)16-12(9-17)8-11-6-4-3-5-7-11/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,16,18).
What are the key properties of 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide?
2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide has a molecular weight of 314.22 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide is sourced from PubChem (CID 55169772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).