4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid

C21H21NO2 — CID 177380666

IUPAC4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21NO2/c1-15(19-9-5-7-17-6-3-4-8-20(17)19)22(2)14-16-10-12-18(13-11-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyRNOGOCRQLXKENG-OAHLLOKOSA-N
MW319.40 g/mol
LogP4.73
Rot. Bonds5

About 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid

4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 177380666) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
PubChem CID177380666
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21NO2/c1-15(19-9-5-7-17-6-3-4-8-20(17)19)22(2)14-16-10-12-18(13-11-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyRNOGOCRQLXKENG-OAHLLOKOSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid (CID 177380666) is 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid is C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is RNOGOCRQLXKENG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15(19-9-5-7-17-6-3-4-8-20(17)19)22(2)14-16-10-12-18(13-11-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 177380666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).