4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid

C14H21NO3 — CID 54920474

IUPAC4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(O)cc1)NCCCC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(15-10-2-3-14(17)18)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,2-5,10H2,1H3,(H,17,18)
InChIKeyGXKSAJASOGYZLF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.17
Rot. Bonds8

About 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid

4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid (PubChem CID 54920474) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
PubChem CID54920474
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(O)cc1)NCCCC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(15-10-2-3-14(17)18)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,2-5,10H2,1H3,(H,17,18)
InChIKeyGXKSAJASOGYZLF-UHFFFAOYSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[3-(4-propan-2-yloxybutylamino)butyl]phenol
CID 104862569
4-[3-(3-propoxypropylamino)butyl]phenol
CID 82941031
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870
4-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]butanoic acid
CID 65058434
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
CID 64896095
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylacetamide
CID 43310878
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylethanesulfonamide
CID 106335342
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid?
The IUPAC name of 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid (CID 54920474) is 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid is CC(CCc1ccc(O)cc1)NCCCC(=O)O.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid?
The InChIKey is GXKSAJASOGYZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(15-10-2-3-14(17)18)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,2-5,10H2,1H3,(H,17,18).
What are the key properties of 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid?
4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid is sourced from PubChem (CID 54920474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).