2-(3-amino-4-pentylphenyl)acetic acid

C13H19NO2 — CID 123348759

IUPAC2-(3-amino-4-pentylphenyl)acetic acid
SMILESCCCCCc1ccc(CC(=O)O)cc1N
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-11-7-6-10(8-12(11)14)9-13(15)16/h6-8H,2-5,9,14H2,1H3,(H,15,16)
InChIKeyPAKRCCBFTYAQOK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.63
Rot. Bonds6

About 2-(3-amino-4-pentylphenyl)acetic acid

2-(3-amino-4-pentylphenyl)acetic acid (PubChem CID 123348759) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(3-amino-4-pentylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-amino-4-pentylphenyl)acetic acid
PubChem CID123348759
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(3-amino-4-pentylphenyl)acetic acid
SMILESCCCCCc1ccc(CC(=O)O)cc1N
InChIInChI=1S/C13H19NO2/c1-2-3-4-5-11-7-6-10(8-12(11)14)9-13(15)16/h6-8H,2-5,9,14H2,1H3,(H,15,16)
InChIKeyPAKRCCBFTYAQOK-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-pentylphenyl)acetic acid?
The IUPAC name of 2-(3-amino-4-pentylphenyl)acetic acid (CID 123348759) is 2-(3-amino-4-pentylphenyl)acetic acid.
What is the SMILES notation for 2-(3-amino-4-pentylphenyl)acetic acid?
The canonical SMILES for 2-(3-amino-4-pentylphenyl)acetic acid is CCCCCc1ccc(CC(=O)O)cc1N.
What is the InChIKey of 2-(3-amino-4-pentylphenyl)acetic acid?
The InChIKey is PAKRCCBFTYAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-5-11-7-6-10(8-12(11)14)9-13(15)16/h6-8H,2-5,9,14H2,1H3,(H,15,16).
What are the key properties of 2-(3-amino-4-pentylphenyl)acetic acid?
2-(3-amino-4-pentylphenyl)acetic acid has a molecular weight of 221.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-pentylphenyl)acetic acid is sourced from PubChem (CID 123348759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).