2-[4-(3-aminopropylamino)phenoxy]propanoic acid

C12H18N2O3 — CID 117097707

IUPAC2-[4-(3-aminopropylamino)phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCCCN)cc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(12(15)16)17-11-5-3-10(4-6-11)14-8-2-7-13/h3-6,9,14H,2,7-8,13H2,1H3,(H,15,16)
InChIKeyCYOPNRSTMRGCEG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.30
Rot. Bonds7

About 2-[4-(3-aminopropylamino)phenoxy]propanoic acid

2-[4-(3-aminopropylamino)phenoxy]propanoic acid (PubChem CID 117097707) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)phenoxy]propanoic acid
PubChem CID117097707
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[4-(3-aminopropylamino)phenoxy]propanoic acid
SMILESCC(Oc1ccc(NCCCN)cc1)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-9(12(15)16)17-11-5-3-10(4-6-11)14-8-2-7-13/h3-6,9,14H,2,7-8,13H2,1H3,(H,15,16)
InChIKeyCYOPNRSTMRGCEG-UHFFFAOYSA-N
XLogP1.30
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-aminoethylamino)phenoxy]propanoic acid
CID 117097635
3-[4-(3-aminopropylamino)phenoxy]-N-propan-2-ylpropanamide
CID 117097751
2-(4-anilinophenoxy)propanoic acid
CID 43519559
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
N-(3-aminopropyl)-2-(4-methylphenoxy)propanamide;hydrochloride
CID 119407044
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
2-[4-(4-methylanilino)butoxy]propanoic acid
CID 141000760
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
N'-(4-prop-2-enoxyphenyl)propane-1,3-diamine
CID 117097718

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropylamino)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3-aminopropylamino)phenoxy]propanoic acid (CID 117097707) is 2-[4-(3-aminopropylamino)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3-aminopropylamino)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3-aminopropylamino)phenoxy]propanoic acid is CC(Oc1ccc(NCCCN)cc1)C(=O)O.
What is the InChIKey of 2-[4-(3-aminopropylamino)phenoxy]propanoic acid?
The InChIKey is CYOPNRSTMRGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(12(15)16)17-11-5-3-10(4-6-11)14-8-2-7-13/h3-6,9,14H,2,7-8,13H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-aminopropylamino)phenoxy]propanoic acid?
2-[4-(3-aminopropylamino)phenoxy]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylamino)phenoxy]propanoic acid is sourced from PubChem (CID 117097707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).