2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide

C14H22N2O2 — CID 22054431

IUPAC2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(CCCCN)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)14(17)11-18-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,3-5,10-11,15H2,1-2H3
InChIKeyKNTMVDSFWNRERY-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.43
Rot. Bonds7

About 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide

2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide (PubChem CID 22054431) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide
PubChem CID22054431
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(CCCCN)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)14(17)11-18-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,3-5,10-11,15H2,1-2H3
InChIKeyKNTMVDSFWNRERY-UHFFFAOYSA-N
XLogP1.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide (CID 22054431) is 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(CCCCN)cc1.
What is the InChIKey of 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide?
The InChIKey is KNTMVDSFWNRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16(2)14(17)11-18-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,3-5,10-11,15H2,1-2H3.
What are the key properties of 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide?
2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide has a molecular weight of 250.34 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 22054431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).