3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid

C23H27NO3 — CID 23121487

IUPAC3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCC1=Cc2ccc(OCCCc3ccccc3)cc2CC1
InChIInChI=1S/C23H27NO3/c25-23(26)12-13-24-17-19-8-9-21-16-22(11-10-20(21)15-19)27-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-11,15-16,24H,4,7-9,12-14,17H2,(H,25,26)
InChIKeyPOLDWVFGPMKYGL-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.09
Rot. Bonds10

About 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid

3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid (PubChem CID 23121487) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
PubChem CID23121487
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCC1=Cc2ccc(OCCCc3ccccc3)cc2CC1
InChIInChI=1S/C23H27NO3/c25-23(26)12-13-24-17-19-8-9-21-16-22(11-10-20(21)15-19)27-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-11,15-16,24H,4,7-9,12-14,17H2,(H,25,26)
InChIKeyPOLDWVFGPMKYGL-UHFFFAOYSA-N
XLogP4.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.09
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

5-[6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]pentanoic acid
CID 58439105
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid (CID 23121487) is 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid is O=C(O)CCNCC1=Cc2ccc(OCCCc3ccccc3)cc2CC1.
What is the InChIKey of 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
The InChIKey is POLDWVFGPMKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c25-23(26)12-13-24-17-19-8-9-21-16-22(11-10-20(21)15-19)27-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-11,15-16,24H,4,7-9,12-14,17H2,(H,25,26).
What are the key properties of 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid?
3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid has a molecular weight of 365.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 23121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).