4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid

C21H25NO4 — CID 154871443

IUPAC4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CNc2ccc(C3(CO)CC3)cc2)c1
InChIInChI=1S/C21H25NO4/c23-15-21(10-11-21)17-6-8-18(9-7-17)22-14-16-3-1-4-19(13-16)26-12-2-5-20(24)25/h1,3-4,6-9,13,22-23H,2,5,10-12,14-15H2,(H,24,25)
InChIKeyLPOZHPYGDGUOQJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.57
Rot. Bonds10

About 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid

4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid (PubChem CID 154871443) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid
PubChem CID154871443
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(CNc2ccc(C3(CO)CC3)cc2)c1
InChIInChI=1S/C21H25NO4/c23-15-21(10-11-21)17-6-8-18(9-7-17)22-14-16-3-1-4-19(13-16)26-12-2-5-20(24)25/h1,3-4,6-9,13,22-23H,2,5,10-12,14-15H2,(H,24,25)
InChIKeyLPOZHPYGDGUOQJ-UHFFFAOYSA-N
XLogP3.57
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid (CID 154871443) is 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CNc2ccc(C3(CO)CC3)cc2)c1.
What is the InChIKey of 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid?
The InChIKey is LPOZHPYGDGUOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-15-21(10-11-21)17-6-8-18(9-7-17)22-14-16-3-1-4-19(13-16)26-12-2-5-20(24)25/h1,3-4,6-9,13,22-23H,2,5,10-12,14-15H2,(H,24,25).
What are the key properties of 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid?
4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[1-(hydroxymethyl)cyclopropyl]anilino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 154871443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).