2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid

C16H26N2O3 — CID 17215297

IUPAC2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid
SMILESCCN(CC)CCCNCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H26N2O3/c1-3-18(4-2)11-5-10-17-12-14-6-8-15(9-7-14)21-13-16(19)20/h6-9,17H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyHXYBWDNFBNXHQP-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.97
Rot. Bonds11

About 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid

2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid (PubChem CID 17215297) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid
PubChem CID17215297
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid
SMILESCCN(CC)CCCNCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H26N2O3/c1-3-18(4-2)11-5-10-17-12-14-6-8-15(9-7-14)21-13-16(19)20/h6-9,17H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyHXYBWDNFBNXHQP-UHFFFAOYSA-N
XLogP1.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
CID 102535651
N,N-diethyl-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]acetamide
CID 82364486
2-[4-[[(2-amino-2-oxoethyl)amino]methyl]phenoxy]acetic acid
CID 71422873
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
N,N-diethyl-2-[4-(ethylaminomethyl)phenoxy]acetamide
CID 43276989
1-[3-[[4-[3-(diethylamino)propoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 10292088
N-tert-butyl-2-[4-[[3-(ethylamino)propylamino]methyl]phenoxy]acetamide
CID 17215562
4-[(4-ethoxyphenyl)methylamino]butanamide
CID 60863018
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid (CID 17215297) is 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid is CCN(CC)CCCNCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid?
The InChIKey is HXYBWDNFBNXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-18(4-2)11-5-10-17-12-14-6-8-15(9-7-14)21-13-16(19)20/h6-9,17H,3-5,10-13H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid?
2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid has a molecular weight of 294.40 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 17215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).