4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid

C19H23NO3 — CID 70116294

IUPAC4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
SMILESNCCCOc1ccc(CC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c20-11-4-12-23-18-9-7-15(8-10-18)13-17(14-19(21)22)16-5-2-1-3-6-16/h1-3,5-10,17H,4,11-14,20H2,(H,21,22)
InChIKeyVBBXPXXIEUAHNZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.22
Rot. Bonds9

About 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid

4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid (PubChem CID 70116294) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
PubChem CID70116294
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
SMILESNCCCOc1ccc(CC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c20-11-4-12-23-18-9-7-15(8-10-18)13-17(14-19(21)22)16-5-2-1-3-6-16/h1-3,5-10,17H,4,11-14,20H2,(H,21,22)
InChIKeyVBBXPXXIEUAHNZ-UHFFFAOYSA-N
XLogP3.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-(2-aminoethoxy)phenyl]-5-phenylpentyl] carbamate
CID 174718439
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
(2R)-1-[4-(3-aminopropoxy)phenyl]propan-2-amine
CID 57215719
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
CID 54192284
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
CID 90423215

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid?
The IUPAC name of 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid (CID 70116294) is 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid is NCCCOc1ccc(CC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid?
The InChIKey is VBBXPXXIEUAHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c20-11-4-12-23-18-9-7-15(8-10-18)13-17(14-19(21)22)16-5-2-1-3-6-16/h1-3,5-10,17H,4,11-14,20H2,(H,21,22).
What are the key properties of 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid?
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid is sourced from PubChem (CID 70116294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).