3-(aminomethyl)-4-phenoxybutanoic acid

C11H15NO3 — CID 10104520

IUPAC3-(aminomethyl)-4-phenoxybutanoic acid
SMILESNCC(COc1ccccc1)CC(=O)O
InChIInChI=1S/C11H15NO3/c12-7-9(6-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8,12H2,(H,13,14)
InChIKeyPUUKVLMQQGCBBG-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.12
Rot. Bonds6

About 3-(aminomethyl)-4-phenoxybutanoic acid

3-(aminomethyl)-4-phenoxybutanoic acid (PubChem CID 10104520) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(aminomethyl)-4-phenoxybutanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-phenoxybutanoic acid
PubChem CID10104520
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name3-(aminomethyl)-4-phenoxybutanoic acid
SMILESNCC(COc1ccccc1)CC(=O)O
InChIInChI=1S/C11H15NO3/c12-7-9(6-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8,12H2,(H,13,14)
InChIKeyPUUKVLMQQGCBBG-UHFFFAOYSA-N
XLogP1.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
CID 68520307
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
CID 57244851
3-(aminomethyl)-N-methyl-N-(3-phenoxypropyl)pentanamide
CID 81087362
4-amino-3-methoxy-N-(2-phenoxy-1-phenylethyl)butanamide
CID 120592001
2-phenoxyethyl 2-aminoacetate
CID 61302270
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
3,4-diamino-N-(2-phenoxyethyl)butanamide
CID 87732919
2-phenoxyethyl 3-amino-2-methoxypropanoate
CID 114144555
N-(1-aminopropan-2-yl)-2-phenoxyacetamide
CID 63732380

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-phenoxybutanoic acid?
The IUPAC name of 3-(aminomethyl)-4-phenoxybutanoic acid (CID 10104520) is 3-(aminomethyl)-4-phenoxybutanoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-phenoxybutanoic acid?
The canonical SMILES for 3-(aminomethyl)-4-phenoxybutanoic acid is NCC(COc1ccccc1)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-4-phenoxybutanoic acid?
The InChIKey is PUUKVLMQQGCBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c12-7-9(6-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8,12H2,(H,13,14).
What are the key properties of 3-(aminomethyl)-4-phenoxybutanoic acid?
3-(aminomethyl)-4-phenoxybutanoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-phenoxybutanoic acid is sourced from PubChem (CID 10104520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).