4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid

C30H45NO3 — CID 23352610

IUPAC4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1CCCCCCCCCCCCNCC(O)c1ccccc1
InChIInChI=1S/C30H45NO3/c32-29(28-20-11-9-12-21-28)25-31-24-15-8-6-4-2-1-3-5-7-10-17-26-18-13-14-19-27(26)22-16-23-30(33)34/h9,11-14,18-21,29,31-32H,1-8,10,15-17,22-25H2,(H,33,34)
InChIKeyKEUVYNCDOBUMKS-UHFFFAOYSA-N
MW467.69 g/mol
LogP6.86
Rot. Bonds20

About 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid

4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid (PubChem CID 23352610) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
PubChem CID23352610
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1CCCCCCCCCCCCNCC(O)c1ccccc1
InChIInChI=1S/C30H45NO3/c32-29(28-20-11-9-12-21-28)25-31-24-15-8-6-4-2-1-3-5-7-10-17-26-18-13-14-19-27(26)22-16-23-30(33)34/h9,11-14,18-21,29,31-32H,1-8,10,15-17,22-25H2,(H,33,34)
InChIKeyKEUVYNCDOBUMKS-UHFFFAOYSA-N
XLogP6.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid with MolForge

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Related Compounds

2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
CID 23352639
11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
CID 67815162
9-[(2-hydroxy-2-phenylethyl)amino]nonyl 4-phenylbutanoate
CID 23352551
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
CID 103238121
2-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl]naphthalen-1-yl]acetic acid
CID 23352653
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674

Frequently Asked Questions

What is the IUPAC name of 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid (CID 23352610) is 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid is O=C(O)CCCc1ccccc1CCCCCCCCCCCCNCC(O)c1ccccc1.
What is the InChIKey of 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid?
The InChIKey is KEUVYNCDOBUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3/c32-29(28-20-11-9-12-21-28)25-31-24-15-8-6-4-2-1-3-5-7-10-17-26-18-13-14-19-27(26)22-16-23-30(33)34/h9,11-14,18-21,29,31-32H,1-8,10,15-17,22-25H2,(H,33,34).
What are the key properties of 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid?
4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid has a molecular weight of 467.69 g/mol, XLogP of 6.86, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid is sourced from PubChem (CID 23352610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).