4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid

C13H19NO2 — CID 118928762

IUPAC4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)12(14(3)4)10-5-7-11(8-6-10)13(15)16/h5-9,12H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyOSJLVSZLAZCTTD-GFCCVEGCSA-N
MW221.30 g/mol
LogP2.64
Rot. Bonds4

About 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid

4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid (PubChem CID 118928762) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
PubChem CID118928762
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
SMILESCC(C)[C@H](c1ccc(C(=O)O)cc1)N(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)12(14(3)4)10-5-7-11(8-6-10)13(15)16/h5-9,12H,1-4H3,(H,15,16)/t12-/m1/s1
InChIKeyOSJLVSZLAZCTTD-GFCCVEGCSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-(dimethylamino)-2-methylpropyl]-N-methylbenzamide
CID 118928753
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
CID 143679976
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[(1R,2R)-1-(dimethylamino)-2,3,3-trimethylbutyl]-N-methylbenzamide
CID 130470007
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
4-[dimethylamino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116908445
4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
CID 116908451
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid (CID 118928762) is 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid is CC(C)[C@H](c1ccc(C(=O)O)cc1)N(C)C.
What is the InChIKey of 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid?
The InChIKey is OSJLVSZLAZCTTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)12(14(3)4)10-5-7-11(8-6-10)13(15)16/h5-9,12H,1-4H3,(H,15,16)/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid?
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid is sourced from PubChem (CID 118928762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).