N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide

C13H18ClNO2 — CID 22342958

IUPACN-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide
SMILESCCCC(O)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H18ClNO2/c1-2-6-12(16)15(13(17)9-14)10-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10H2,1H3
InChIKeyKQAARRQGTRIQHW-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.37
Rot. Bonds6

About N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide

N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide (PubChem CID 22342958) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide
PubChem CID22342958
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC NameN-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide
SMILESCCCC(O)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H18ClNO2/c1-2-6-12(16)15(13(17)9-14)10-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10H2,1H3
InChIKeyKQAARRQGTRIQHW-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide?
The IUPAC name of N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide (CID 22342958) is N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide is CCCC(O)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide?
The InChIKey is KQAARRQGTRIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-6-12(16)15(13(17)9-14)10-11-7-4-3-5-8-11/h3-5,7-8,12,16H,2,6,9-10H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide?
N-benzyl-2-chloro-N-(1-hydroxybutyl)acetamide has a molecular weight of 255.75 g/mol, XLogP of 2.37, 6 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-(1-hydroxybutyl)acetamide is sourced from PubChem (CID 22342958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).