2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

C14H21NO3 — CID 64669301

IUPAC2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CNC(C)C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-13(14(16)17)18-12-7-5-6-11(8-12)9-15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyDDXZXMAKPQSIHD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds7

About 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (PubChem CID 64669301) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
PubChem CID64669301
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(CNC(C)C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-4-13(14(16)17)18-12-7-5-6-11(8-12)9-15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyDDXZXMAKPQSIHD-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 64669104
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-(3-methylphenoxy)butanoic acid
CID 4778922
N-butan-2-yl-2-[3-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 43278475
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (CID 64669301) is 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is CCC(Oc1cccc(CNC(C)C)c1)C(=O)O.
What is the InChIKey of 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The InChIKey is DDXZXMAKPQSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-13(14(16)17)18-12-7-5-6-11(8-12)9-15-10(2)3/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 64669301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).