2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid

C13H19NO2 — CID 103230346

IUPAC2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)NCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-8-11-4-6-12(7-5-11)10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyXWSCIKPSWMUQHF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid

2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid (PubChem CID 103230346) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
PubChem CID103230346
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)NCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)14-8-11-4-6-12(7-5-11)10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyXWSCIKPSWMUQHF-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid (CID 103230346) is 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid is CC(C)NCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The InChIKey is XWSCIKPSWMUQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)14-8-11-4-6-12(7-5-11)10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103230346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).