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

C21H21NO2 — CID 177380667

IUPAC3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H21NO2/c1-15(19-12-6-9-17-8-3-4-11-20(17)19)22(2)14-16-7-5-10-18(13-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyWRCDQOUOCWNQAB-OAHLLOKOSA-N
MW319.40 g/mol
LogP4.73
Rot. Bonds5

About 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid

3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 177380667) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
PubChem CID177380667
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](c1cccc2ccccc12)N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C21H21NO2/c1-15(19-12-6-9-17-8-3-4-11-20(17)19)22(2)14-16-7-5-10-18(13-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyWRCDQOUOCWNQAB-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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Related Compounds

3-(Piperidin-1-ylmethyl)benzoic acid
CID 409199
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
8-Carboxy-2-(dipropylamino)tetralin
CID 10378687
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 24764434
6-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]naphthalene-2-carboxylic acid
CID 5280297
(S)-N-(1-(1-hydroxy-1-phenylpropyl)piperidin-4-yl)-1-naphthamide
CID 44426500
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(3-phenylbenzoyl)amino]methyl]benzoic acid
CID 122178094
2-[4-[[Butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 162646206
2-[4-[[Benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[Butyl-(2-phenylacetyl)amino]methyl]phenyl]benzoic acid
CID 162666345

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid (CID 177380667) is 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid is C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is WRCDQOUOCWNQAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21NO2/c1-15(19-12-6-9-17-8-3-4-11-20(17)19)22(2)14-16-7-5-10-18(13-16)21(23)24/h3-13,15H,14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid?
3-[[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 3-[[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 177380667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).