2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide

C13H19ClN2O2 — CID 54956381

IUPAC2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C13H19ClN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyBCRGOLLIYBEOPY-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.09
Rot. Bonds7

About 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide

2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide (PubChem CID 54956381) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
PubChem CID54956381
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C13H19ClN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H,16,17)
InChIKeyBCRGOLLIYBEOPY-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(butylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 26217578
2-(2-amino-5-chlorophenoxy)-N-butylacetamide
CID 62305003
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-(2-bromo-4-chlorophenoxy)-N-pentylacetamide
CID 19201316
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
2-[2-(aminomethyl)-4-methylphenoxy]-N-propylacetamide
CID 63322563
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-butylacetamide
CID 61485483
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-butylacetamide
CID 61485578
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-[2-(aminomethyl)-4-chlorophenoxy]-N,N-diethylacetamide
CID 43141794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide (CID 54956381) is 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide is CCCCNC(=O)COc1ccc(Cl)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide?
The InChIKey is BCRGOLLIYBEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-2-3-6-16-13(17)9-18-12-5-4-11(14)7-10(12)8-15/h4-5,7H,2-3,6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide?
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide has a molecular weight of 270.76 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide is sourced from PubChem (CID 54956381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).