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

C13H20N2O3 — CID 70806512

IUPAC2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNCCCN)c1)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-10(13(16)17)18-12-5-2-4-11(8-12)9-15-7-3-6-14/h2,4-5,8,10,15H,3,6-7,9,14H2,1H3,(H,16,17)
InChIKeyLGRAEFCSZPTLSI-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.98
Rot. Bonds8

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

2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid (PubChem CID 70806512) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
PubChem CID70806512
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNCCCN)c1)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-10(13(16)17)18-12-5-2-4-11(8-12)9-15-7-3-6-14/h2,4-5,8,10,15H,3,6-7,9,14H2,1H3,(H,16,17)
InChIKeyLGRAEFCSZPTLSI-UHFFFAOYSA-N
XLogP0.98
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.98
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-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
CID 70806450
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-[3-(2-aminoethylamino)phenoxy]propanoic acid
CID 117097635
2-[4-(3-aminopropylamino)phenoxy]propanoic acid
CID 117097707
N,N-diethyl-2-[3-(propylaminomethyl)phenoxy]propanamide
CID 43278392
N-(3-aminopropyl)-2-(3-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 119405627
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid (CID 70806512) is 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid is CC(Oc1cccc(CNCCCN)c1)C(=O)O.
What is the InChIKey of 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid?
The InChIKey is LGRAEFCSZPTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(13(16)17)18-12-5-2-4-11(8-12)9-15-7-3-6-14/h2,4-5,8,10,15H,3,6-7,9,14H2,1H3,(H,16,17).
What are the key properties of 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid?
2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 70806512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).