4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid

C27H27NO2 — CID 69195071

IUPAC4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc2c(c1)C(c1ccccc1)=CCC2(C)C
InChIInChI=1S/C27H27NO2/c1-18-15-21(26(29)30)10-12-25(18)28-17-19-9-11-24-23(16-19)22(13-14-27(24,2)3)20-7-5-4-6-8-20/h4-13,15-16,28H,14,17H2,1-3H3,(H,29,30)
InChIKeyYHFSAVGBPWPLCQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.42
Rot. Bonds5

About 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid (PubChem CID 69195071) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
PubChem CID69195071
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc2c(c1)C(c1ccccc1)=CCC2(C)C
InChIInChI=1S/C27H27NO2/c1-18-15-21(26(29)30)10-12-25(18)28-17-19-9-11-24-23(16-19)22(13-14-27(24,2)3)20-7-5-4-6-8-20/h4-13,15-16,28H,14,17H2,1-3H3,(H,29,30)
InChIKeyYHFSAVGBPWPLCQ-UHFFFAOYSA-N
XLogP6.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
CID 19034467
4-[1-(5,5-dimethyl-8-naphthalen-1-yl-6H-naphthalen-2-yl)ethenyl]-2-methylbenzoic acid
CID 18353511

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid (CID 69195071) is 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccc2c(c1)C(c1ccccc1)=CCC2(C)C.
What is the InChIKey of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is YHFSAVGBPWPLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-18-15-21(26(29)30)10-12-25(18)28-17-19-9-11-24-23(16-19)22(13-14-27(24,2)3)20-7-5-4-6-8-20/h4-13,15-16,28H,14,17H2,1-3H3,(H,29,30).
What are the key properties of 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid?
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 397.52 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 69195071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).