N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide

C12H16ClNO2 — CID 68654319

IUPACN-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C12H16ClNO2/c1-10(15)8-14(12(16)7-13)9-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1
InChIKeyVFWQOZBAUKDKIB-JTQLQIEISA-N
MW241.72 g/mol
LogP1.63
Rot. Bonds5

About N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide

N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide (PubChem CID 68654319) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide
PubChem CID68654319
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC NameN-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C12H16ClNO2/c1-10(15)8-14(12(16)7-13)9-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1
InChIKeyVFWQOZBAUKDKIB-JTQLQIEISA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxypropyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide (CID 68654319) is N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide is C[C@H](O)CN(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide?
The InChIKey is VFWQOZBAUKDKIB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-10(15)8-14(12(16)7-13)9-11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide?
N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide has a molecular weight of 241.72 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(2S)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 68654319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).