2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide

C13H18ClNO2 — CID 166403692

IUPAC2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCC(C)COc1cccc(CNC(=O)CCl)c1
InChIInChI=1S/C13H18ClNO2/c1-10(2)9-17-12-5-3-4-11(6-12)8-15-13(16)7-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyUPEIUNLQGGPGMJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.58
Rot. Bonds6

About 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide

2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide (PubChem CID 166403692) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
PubChem CID166403692
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCC(C)COc1cccc(CNC(=O)CCl)c1
InChIInChI=1S/C13H18ClNO2/c1-10(2)9-17-12-5-3-4-11(6-12)8-15-13(16)7-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyUPEIUNLQGGPGMJ-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 119751157
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-piperidin-4-ylbutanamide
CID 119751165
1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 110904194
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
2-amino-2-(4-methylphenyl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667859
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide (CID 166403692) is 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide is CC(C)COc1cccc(CNC(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide?
The InChIKey is UPEIUNLQGGPGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(2)9-17-12-5-3-4-11(6-12)8-15-13(16)7-14/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide?
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide has a molecular weight of 255.74 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 166403692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).