2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

C15H23NO3 — CID 64668928

IUPAC2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C)cc1CNC(C)C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-5-13(15(17)18)19-14-7-6-11(4)8-12(14)9-16-10(2)3/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18)
InChIKeyZFSFKXOJAUHHDO-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.74
Rot. Bonds7

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

2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (PubChem CID 64668928) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
PubChem CID64668928
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C)cc1CNC(C)C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-5-13(15(17)18)19-14-7-6-11(4)8-12(14)9-16-10(2)3/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18)
InChIKeyZFSFKXOJAUHHDO-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 62899630
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 114319661
N-[[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 63326742
N-[(2-but-3-en-2-yloxy-5-methylphenyl)methyl]propan-2-amine
CID 63323315
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400
2-[2-(2-aminopropyl)-4-methylphenoxy]pentanoic acid
CID 83048867
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (CID 64668928) is 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is CCC(Oc1ccc(C)cc1CNC(C)C)C(=O)O.
What is the InChIKey of 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The InChIKey is ZFSFKXOJAUHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-13(15(17)18)19-14-7-6-11(4)8-12(14)9-16-10(2)3/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 64668928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).