4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid

C21H23NO2 — CID 69196527

IUPAC4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
SMILESCC1=CCC(C)(C)c2ccc(NCc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H23NO2/c1-14-10-11-21(2,3)19-9-8-17(12-18(14)19)22-13-15-4-6-16(7-5-15)20(23)24/h4-10,12,22H,11,13H2,1-3H3,(H,23,24)
InChIKeyBNUGLEVZRAGKGX-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.08
Rot. Bonds4

About 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid

4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid (PubChem CID 69196527) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
PubChem CID69196527
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
SMILESCC1=CCC(C)(C)c2ccc(NCc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H23NO2/c1-14-10-11-21(2,3)19-9-8-17(12-18(14)19)22-13-15-4-6-16(7-5-15)20(23)24/h4-10,12,22H,11,13H2,1-3H3,(H,23,24)
InChIKeyBNUGLEVZRAGKGX-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
CID 69195071
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 90996188
4-[(3,5,5-trimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 91473877
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid (CID 69196527) is 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid is CC1=CCC(C)(C)c2ccc(NCc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid?
The InChIKey is BNUGLEVZRAGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-10-11-21(2,3)19-9-8-17(12-18(14)19)22-13-15-4-6-16(7-5-15)20(23)24/h4-10,12,22H,11,13H2,1-3H3,(H,23,24).
What are the key properties of 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid?
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid has a molecular weight of 321.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 69196527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).