2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide

C16H25ClN2O2 — CID 114322009

IUPAC2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C16H25ClN2O2/c1-3-5-9-19-16(20)11-21-15-8-6-7-14(17)13(15)10-12(18)4-2/h6-8,12H,3-5,9-11,18H2,1-2H3,(H,19,20)
InChIKeyWBIBWOJNAUNQJJ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.91
Rot. Bonds9

About 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide

2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide (PubChem CID 114322009) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
PubChem CID114322009
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C16H25ClN2O2/c1-3-5-9-19-16(20)11-21-15-8-6-7-14(17)13(15)10-12(18)4-2/h6-8,12H,3-5,9-11,18H2,1-2H3,(H,19,20)
InChIKeyWBIBWOJNAUNQJJ-UHFFFAOYSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.91
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-(2-aminopropyl)-3-chlorophenoxy]-N-propylacetamide
CID 114321885
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide
CID 114320622
3-[2-(2-aminobutyl)-3-chlorophenoxy]-N-methylpropanamide
CID 114322156
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
CID 113277161
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-butylacetamide
CID 63326256
2-[4-(2-aminobutyl)phenoxy]-N-butylacetamide
CID 61485616
2-[2-(2-aminobutyl)-6-methoxyphenoxy]-N-propylacetamide
CID 60906912
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
2-(2-amino-3-methylphenoxy)-N-butylacetamide
CID 54956172
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide?
The IUPAC name of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide (CID 114322009) is 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide.
What is the SMILES notation for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide?
The canonical SMILES for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide is CCCCNC(=O)COc1cccc(Cl)c1CC(N)CC.
What is the InChIKey of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide?
The InChIKey is WBIBWOJNAUNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-5-9-19-16(20)11-21-15-8-6-7-14(17)13(15)10-12(18)4-2/h6-8,12H,3-5,9-11,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide?
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide has a molecular weight of 312.84 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide is sourced from PubChem (CID 114322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).