2-(4-pentoxyanilino)acetic acid

C13H19NO3 — CID 15310380

IUPAC2-(4-pentoxyanilino)acetic acid
SMILESCCCCCOc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-4-9-17-12-7-5-11(6-8-12)14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyHXGUAVFWJRLBHJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.75
Rot. Bonds8

About 2-(4-pentoxyanilino)acetic acid

2-(4-pentoxyanilino)acetic acid (PubChem CID 15310380) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(4-pentoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(4-pentoxyanilino)acetic acid
PubChem CID15310380
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(4-pentoxyanilino)acetic acid
SMILESCCCCCOc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-4-9-17-12-7-5-11(6-8-12)14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16)
InChIKeyHXGUAVFWJRLBHJ-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyanilino)acetic acid
CID 15310375
N,N-diethyl-2-(4-hexoxyanilino)acetamide
CID 54820685
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
2-(4-heptoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 54821713
2-[(6-butoxy-3-pyridinyl)amino]acetic acid
CID 3028450
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
N-(4-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentoxyanilino)acetic acid?
The IUPAC name of 2-(4-pentoxyanilino)acetic acid (CID 15310380) is 2-(4-pentoxyanilino)acetic acid.
What is the SMILES notation for 2-(4-pentoxyanilino)acetic acid?
The canonical SMILES for 2-(4-pentoxyanilino)acetic acid is CCCCCOc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-pentoxyanilino)acetic acid?
The InChIKey is HXGUAVFWJRLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-9-17-12-7-5-11(6-8-12)14-10-13(15)16/h5-8,14H,2-4,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(4-pentoxyanilino)acetic acid?
2-(4-pentoxyanilino)acetic acid has a molecular weight of 237.30 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentoxyanilino)acetic acid is sourced from PubChem (CID 15310380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).