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

C13H20N2O3 — CID 102535651

IUPAC2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
SMILESCNCCCNCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-14-7-2-8-15-9-11-3-5-12(6-4-11)18-10-13(16)17/h3-6,14-15H,2,7-10H2,1H3,(H,16,17)
InChIKeyAJARCCXMOMNSFX-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.85
Rot. Bonds9

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

2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid (PubChem CID 102535651) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
PubChem CID102535651
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid
SMILESCNCCCNCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H20N2O3/c1-14-7-2-8-15-9-11-3-5-12(6-4-11)18-10-13(16)17/h3-6,14-15H,2,7-10H2,1H3,(H,16,17)
InChIKeyAJARCCXMOMNSFX-UHFFFAOYSA-N
XLogP0.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(diethylamino)propylamino]methyl]phenoxy]acetic acid
CID 17215297
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[[(2-amino-2-oxoethyl)amino]methyl]phenoxy]acetic acid
CID 71422873
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
N-tert-butyl-2-[4-[[3-(ethylamino)propylamino]methyl]phenoxy]acetamide
CID 17215562
N-tert-butyl-2-[4-[[3-(ethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17215561
N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
CID 60782524
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
N'-[(4-iodophenyl)methyl]-N-methylpropane-1,3-diamine
CID 103220678
2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
CID 17209910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid (CID 102535651) is 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid is CNCCCNCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid?
The InChIKey is AJARCCXMOMNSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-7-2-8-15-9-11-3-5-12(6-4-11)18-10-13(16)17/h3-6,14-15H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid?
2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(methylamino)propylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 102535651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).