3-[4-(propan-2-ylamino)phenyl]butanoic acid

C13H19NO2 — CID 104503331

IUPAC3-[4-(propan-2-ylamino)phenyl]butanoic acid
SMILESCC(C)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)10(3)8-13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyMEODCRQLKKUCHZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.09
Rot. Bonds5

About 3-[4-(propan-2-ylamino)phenyl]butanoic acid

3-[4-(propan-2-ylamino)phenyl]butanoic acid (PubChem CID 104503331) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[4-(propan-2-ylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(propan-2-ylamino)phenyl]butanoic acid
PubChem CID104503331
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[4-(propan-2-ylamino)phenyl]butanoic acid
SMILESCC(C)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)10(3)8-13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyMEODCRQLKKUCHZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-(prop-2-enylcarbamoylamino)phenyl]butanoic acid
CID 113420057
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]butanoic acid
CID 104503290
3-[4-(cyclopropylsulfonylamino)phenyl]butanoic acid
CID 113420004
3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
CID 104501871

Frequently Asked Questions

What is the IUPAC name of 3-[4-(propan-2-ylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(propan-2-ylamino)phenyl]butanoic acid (CID 104503331) is 3-[4-(propan-2-ylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(propan-2-ylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(propan-2-ylamino)phenyl]butanoic acid is CC(C)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(propan-2-ylamino)phenyl]butanoic acid?
The InChIKey is MEODCRQLKKUCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14-12-6-4-11(5-7-12)10(3)8-13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(propan-2-ylamino)phenyl]butanoic acid?
3-[4-(propan-2-ylamino)phenyl]butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propan-2-ylamino)phenyl]butanoic acid is sourced from PubChem (CID 104503331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).