N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

C14H21NO2 — CID 10537725

IUPACN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-4-8-13(16)15(3)11(2)14(17)12-9-6-5-7-10-12/h5-7,9-11,14,17H,4,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyLNGNWIKSPQYEPK-SMDDNHRTSA-N
MW235.33 g/mol
LogP2.37
Rot. Bonds5

About N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (PubChem CID 10537725) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
PubChem CID10537725
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-4-8-13(16)15(3)11(2)14(17)12-9-6-5-7-10-12/h5-7,9-11,14,17H,4,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyLNGNWIKSPQYEPK-SMDDNHRTSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (CID 10537725) is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is CCCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The InChIKey is LNGNWIKSPQYEPK-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-8-13(16)15(3)11(2)14(17)12-9-6-5-7-10-12/h5-7,9-11,14,17H,4,8H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide has a molecular weight of 235.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 10537725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).