N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide

C12H16ClNO3 — CID 54269973

IUPACN-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide
SMILESO=C(CCl)N(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C12H16ClNO3/c13-6-12(17)14(8-11(16)9-15)7-10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2/t11-/m0/s1
InChIKeyRJLBVOPURBJVGB-NSHDSACASA-N
MW257.72 g/mol
LogP0.61
Rot. Bonds6

About N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide

N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide (PubChem CID 54269973) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide
PubChem CID54269973
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide
SMILESO=C(CCl)N(Cc1ccccc1)C[C@H](O)CO
InChIInChI=1S/C12H16ClNO3/c13-6-12(17)14(8-11(16)9-15)7-10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2/t11-/m0/s1
InChIKeyRJLBVOPURBJVGB-NSHDSACASA-N
XLogP0.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide (CID 54269973) is N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide is O=C(CCl)N(Cc1ccccc1)C[C@H](O)CO.
What is the InChIKey of N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide?
The InChIKey is RJLBVOPURBJVGB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClNO3/c13-6-12(17)14(8-11(16)9-15)7-10-4-2-1-3-5-10/h1-5,11,15-16H,6-9H2/t11-/m0/s1.
What are the key properties of N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide?
N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide has a molecular weight of 257.72 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(2S)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 54269973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).