2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid

C15H23NO3 — CID 64667116

IUPAC2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNCC(C)C)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-14(15(17)18)19-13-7-5-12(6-8-13)10-16-9-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyWOVHEMVTGXUZJG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.67
Rot. Bonds8

About 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid

2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid (PubChem CID 64667116) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
PubChem CID64667116
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNCC(C)C)cc1)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-14(15(17)18)19-13-7-5-12(6-8-13)10-16-9-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyWOVHEMVTGXUZJG-UHFFFAOYSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667928
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
(2R)-2-(4-ethylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 99132925
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43911069
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
2-[4-(methylaminomethyl)phenoxy]butanamide
CID 62900383
2-[4-[(2-methylpropylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63062886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid (CID 64667116) is 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid is CCC(Oc1ccc(CNCC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
The InChIKey is WOVHEMVTGXUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-14(15(17)18)19-13-7-5-12(6-8-13)10-16-9-11(2)3/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid?
2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 64667116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).