4-hydroxybutyl 3-(3-aminophenyl)propanoate

C13H19NO3 — CID 80700713

IUPAC4-hydroxybutyl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OCCCCO)c1
InChIInChI=1S/C13H19NO3/c14-12-5-3-4-11(10-12)6-7-13(16)17-9-2-1-8-15/h3-5,10,15H,1-2,6-9,14H2
InChIKeyRCXAFEPNNRVRPG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds7

About 4-hydroxybutyl 3-(3-aminophenyl)propanoate

4-hydroxybutyl 3-(3-aminophenyl)propanoate (PubChem CID 80700713) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-hydroxybutyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name4-hydroxybutyl 3-(3-aminophenyl)propanoate
PubChem CID80700713
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-hydroxybutyl 3-(3-aminophenyl)propanoate
SMILESNc1cccc(CCC(=O)OCCCCO)c1
InChIInChI=1S/C13H19NO3/c14-12-5-3-4-11(10-12)6-7-13(16)17-9-2-1-8-15/h3-5,10,15H,1-2,6-9,14H2
InChIKeyRCXAFEPNNRVRPG-UHFFFAOYSA-N
XLogP1.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl 2-(3-aminophenyl)acetate
CID 62500174
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
3-(3-aminophenyl)propan-1-ol
CID 10103334
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
6-hydroxyhexyl 2-(3-aminophenoxy)acetate
CID 107706148
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
pentan-3-yl 3-(3-aminophenyl)propanoate
CID 80701081
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
(2-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80700899

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3-(3-aminophenyl)propanoate?
The IUPAC name of 4-hydroxybutyl 3-(3-aminophenyl)propanoate (CID 80700713) is 4-hydroxybutyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for 4-hydroxybutyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for 4-hydroxybutyl 3-(3-aminophenyl)propanoate is Nc1cccc(CCC(=O)OCCCCO)c1.
What is the InChIKey of 4-hydroxybutyl 3-(3-aminophenyl)propanoate?
The InChIKey is RCXAFEPNNRVRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c14-12-5-3-4-11(10-12)6-7-13(16)17-9-2-1-8-15/h3-5,10,15H,1-2,6-9,14H2.
What are the key properties of 4-hydroxybutyl 3-(3-aminophenyl)propanoate?
4-hydroxybutyl 3-(3-aminophenyl)propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80700713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).