4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid

C15H21NO3 — CID 117412985

IUPAC4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h6,8,13H,2-5,7,9,16H2,1H3,(H,17,18)
InChIKeyHDFIEAFPHITDFS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.44
Rot. Bonds5

About 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid

4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid (PubChem CID 117412985) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
PubChem CID117412985
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c2c1CCCC2
InChIInChI=1S/C15H21NO3/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h6,8,13H,2-5,7,9,16H2,1H3,(H,17,18)
InChIKeyHDFIEAFPHITDFS-UHFFFAOYSA-N
XLogP2.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117376407
2-hydroxy-2-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetic acid
CID 117344707
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid (CID 117412985) is 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid is COc1ccc(C(N)CCC(=O)O)c2c1CCCC2.
What is the InChIKey of 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid?
The InChIKey is HDFIEAFPHITDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h6,8,13H,2-5,7,9,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid?
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid is sourced from PubChem (CID 117412985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).