2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid

C15H21NO3 — CID 112610025

IUPAC2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cccc1CNC1CC1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)19-14-10(2)5-4-6-11(14)9-16-12-7-8-12/h4-6,12-13,16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyMWDFDOKUMVUPAS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid

2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid (PubChem CID 112610025) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid
PubChem CID112610025
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cccc1CNC1CC1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)19-14-10(2)5-4-6-11(14)9-16-12-7-8-12/h4-6,12-13,16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyMWDFDOKUMVUPAS-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 64669700
N-cyclopropyl-2-[2-(ethylaminomethyl)-6-methylphenoxy]propanamide
CID 115952731
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
N-[(2-ethoxy-3-methylphenyl)methyl]cyclopentanamine
CID 97179093
N-[[2-(ethoxymethoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610024
N-[(3-methyl-2-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 112609978
2-(2-formyl-6-methylphenoxy)butanoic acid
CID 112611069
N-[[2-(3-ethoxypropoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610027
N-[[2-(cyclobutylmethoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112609988
N-[[2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]cyclopropanamine
CID 112609975
N-[[2-(3,5-dimethylcyclohexyl)oxy-3-methylphenyl]methyl]cyclopropanamine
CID 115953881
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]butan-2-ol
CID 112609944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid?
The IUPAC name of 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid (CID 112610025) is 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid is CCC(Oc1c(C)cccc1CNC1CC1)C(=O)O.
What is the InChIKey of 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid?
The InChIKey is MWDFDOKUMVUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13(15(17)18)19-14-10(2)5-4-6-11(14)9-16-12-7-8-12/h4-6,12-13,16H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid?
2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]butanoic acid is sourced from PubChem (CID 112610025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).