2-(3-aminopropyl)-5-phenoxypentanoic acid

C14H21NO3 — CID 104681090

IUPAC2-(3-aminopropyl)-5-phenoxypentanoic acid
SMILESNCCCC(CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c15-10-4-6-12(14(16)17)7-5-11-18-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11,15H2,(H,16,17)
InChIKeyYXWKELPWNQMZPR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds9

About 2-(3-aminopropyl)-5-phenoxypentanoic acid

2-(3-aminopropyl)-5-phenoxypentanoic acid (PubChem CID 104681090) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-phenoxypentanoic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-phenoxypentanoic acid
PubChem CID104681090
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3-aminopropyl)-5-phenoxypentanoic acid
SMILESNCCCC(CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO3/c15-10-4-6-12(14(16)17)7-5-11-18-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11,15H2,(H,16,17)
InChIKeyYXWKELPWNQMZPR-UHFFFAOYSA-N
XLogP2.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
3-(4-phenoxybutoxy)propan-1-amine
CID 82352658
(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
5-(4-phenoxybutoxy)pentan-1-amine
CID 82352887
2-phenoxyethyl 2-aminoacetate
CID 61302270
3-[2-(2-phenoxyethoxy)ethoxy]propan-1-amine
CID 21297450

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-phenoxypentanoic acid?
The IUPAC name of 2-(3-aminopropyl)-5-phenoxypentanoic acid (CID 104681090) is 2-(3-aminopropyl)-5-phenoxypentanoic acid.
What is the SMILES notation for 2-(3-aminopropyl)-5-phenoxypentanoic acid?
The canonical SMILES for 2-(3-aminopropyl)-5-phenoxypentanoic acid is NCCCC(CCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-aminopropyl)-5-phenoxypentanoic acid?
The InChIKey is YXWKELPWNQMZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c15-10-4-6-12(14(16)17)7-5-11-18-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11,15H2,(H,16,17).
What are the key properties of 2-(3-aminopropyl)-5-phenoxypentanoic acid?
2-(3-aminopropyl)-5-phenoxypentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-phenoxypentanoic acid is sourced from PubChem (CID 104681090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).