3-[3-(4-methylpentylamino)phenyl]propanoic acid

C15H23NO2 — CID 122044389

IUPAC3-[3-(4-methylpentylamino)phenyl]propanoic acid
SMILESCC(C)CCCNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-12(2)5-4-10-16-14-7-3-6-13(11-14)8-9-15(17)18/h3,6-7,11-12,16H,4-5,8-10H2,1-2H3,(H,17,18)
InChIKeyCRPBMUAYUNHKPO-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.55
Rot. Bonds8

About 3-[3-(4-methylpentylamino)phenyl]propanoic acid

3-[3-(4-methylpentylamino)phenyl]propanoic acid (PubChem CID 122044389) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[3-(4-methylpentylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylpentylamino)phenyl]propanoic acid
PubChem CID122044389
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[3-(4-methylpentylamino)phenyl]propanoic acid
SMILESCC(C)CCCNc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-12(2)5-4-10-16-14-7-3-6-13(11-14)8-9-15(17)18/h3,6-7,11-12,16H,4-5,8-10H2,1-2H3,(H,17,18)
InChIKeyCRPBMUAYUNHKPO-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 115339859
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
CID 114806847
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone
CID 123586640

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpentylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(4-methylpentylamino)phenyl]propanoic acid (CID 122044389) is 3-[3-(4-methylpentylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylpentylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4-methylpentylamino)phenyl]propanoic acid is CC(C)CCCNc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(4-methylpentylamino)phenyl]propanoic acid?
The InChIKey is CRPBMUAYUNHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)5-4-10-16-14-7-3-6-13(11-14)8-9-15(17)18/h3,6-7,11-12,16H,4-5,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(4-methylpentylamino)phenyl]propanoic acid?
3-[3-(4-methylpentylamino)phenyl]propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpentylamino)phenyl]propanoic acid is sourced from PubChem (CID 122044389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).