9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate

C27H39NO3 — CID 23352551

IUPAC9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCCCCCCCCCNCC(O)c1ccccc1
InChIInChI=1S/C27H39NO3/c29-26(25-18-10-7-11-19-25)23-28-21-12-4-2-1-3-5-13-22-31-27(30)20-14-17-24-15-8-6-9-16-24/h6-11,15-16,18-19,26,28-29H,1-5,12-14,17,20-23H2
InChIKeyJBOOEMDRSJGDSY-UHFFFAOYSA-N
MW425.61 g/mol
LogP5.61
Rot. Bonds17

About 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate

9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate (PubChem CID 23352551) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate.

Molecular Properties

Compound Name9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
PubChem CID23352551
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCCCCCCCCCNCC(O)c1ccccc1
InChIInChI=1S/C27H39NO3/c29-26(25-18-10-7-11-19-25)23-28-21-12-4-2-1-3-5-13-22-31-27(30)20-14-17-24-15-8-6-9-16-24/h6-11,15-16,18-19,26,28-29H,1-5,12-14,17,20-23H2
InChIKeyJBOOEMDRSJGDSY-UHFFFAOYSA-N
XLogP5.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
CID 23352610
bis(3-phenylpropyl) decanedioate
CID 91710064
11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
CID 67815162
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-(4-phenylmethoxyphenoxy)ethyl 6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexanoate
CID 23352681
2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-5-phenylpentanoic acid
CID 67789654
1-phenyl-2-[6-[2-(4-phenylmethoxyphenyl)ethoxy]hexylamino]ethanol
CID 67817207
6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
CID 23352677
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate?
The IUPAC name of 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate (CID 23352551) is 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate.
What is the SMILES notation for 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate?
The canonical SMILES for 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OCCCCCCCCCNCC(O)c1ccccc1.
What is the InChIKey of 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate?
The InChIKey is JBOOEMDRSJGDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c29-26(25-18-10-7-11-19-25)23-28-21-12-4-2-1-3-5-13-22-31-27(30)20-14-17-24-15-8-6-9-16-24/h6-11,15-16,18-19,26,28-29H,1-5,12-14,17,20-23H2.
What are the key properties of 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate?
9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate has a molecular weight of 425.61 g/mol, XLogP of 5.61, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate is sourced from PubChem (CID 23352551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).