4-[(1R)-1-(methylamino)ethyl]benzoic acid

C10H13NO2 — CID 55276325

IUPAC4-[(1R)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyWCZXDKZTDUYTGC-SSDOTTSWSA-N
MW179.22 g/mol
LogP1.67
Rot. Bonds3

About 4-[(1R)-1-(methylamino)ethyl]benzoic acid

4-[(1R)-1-(methylamino)ethyl]benzoic acid (PubChem CID 55276325) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-[(1R)-1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(methylamino)ethyl]benzoic acid
PubChem CID55276325
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-[(1R)-1-(methylamino)ethyl]benzoic acid
SMILESCN[C@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyWCZXDKZTDUYTGC-SSDOTTSWSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
CID 59462566
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
5-[(1R)-1-(methylamino)ethyl]pyridine-3-carboxylic acid
CID 131138422
3-hydroxy-4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276123
2-hydroxy-5-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276012
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-(methylamino)ethyl]benzoic acid (CID 55276325) is 4-[(1R)-1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-(methylamino)ethyl]benzoic acid is CN[C@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-(methylamino)ethyl]benzoic acid?
The InChIKey is WCZXDKZTDUYTGC-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-(methylamino)ethyl]benzoic acid?
4-[(1R)-1-(methylamino)ethyl]benzoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 55276325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).