3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid

C25H33NO2 — CID 71517848

IUPAC3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(CCC(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H,27,28)
InChIKeyNDDWHVGLJUWKNB-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.13
Rot. Bonds5

About 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid

3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid (PubChem CID 71517848) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
PubChem CID71517848
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(CCC(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H,27,28)
InChIKeyNDDWHVGLJUWKNB-UHFFFAOYSA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid (CID 71517848) is 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid is Cc1cc2c(cc1N(C)c1ccc(CCC(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid?
The InChIKey is NDDWHVGLJUWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-8,10-11,15-16H,9,12-14H2,1-6H3,(H,27,28).
What are the key properties of 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid?
3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid has a molecular weight of 379.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 71517848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).