2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid

C15H21NO2 — CID 79694660

IUPAC2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid
SMILESCc1cc(N2CC(C(C)C)C2)cc(C(=O)O)c1C
InChIInChI=1S/C15H21NO2/c1-9(2)12-7-16(8-12)13-5-10(3)11(4)14(6-13)15(17)18/h5-6,9,12H,7-8H2,1-4H3,(H,17,18)
InChIKeyBKEFGRHBRXGPRL-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.09
Rot. Bonds3

About 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid

2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid (PubChem CID 79694660) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid
PubChem CID79694660
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid
SMILESCc1cc(N2CC(C(C)C)C2)cc(C(=O)O)c1C
InChIInChI=1S/C15H21NO2/c1-9(2)12-7-16(8-12)13-5-10(3)11(4)14(6-13)15(17)18/h5-6,9,12H,7-8H2,1-4H3,(H,17,18)
InChIKeyBKEFGRHBRXGPRL-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dimethylamino)benzoic acid
CID 66837
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721
3-(Piperidin-1-yl)benzoic acid
CID 2795552
5-Acetamido-2-methylbenzoic acid
CID 8167139
6-(Dimethylamino)naphthalene-2-carboxylic acid
CID 15333973
5-(Dimethylamino)-2-fluorobenzoic acid
CID 15033890
3'-(Dimethylamino)biphenyl-3-carboxylic acid
CID 39226078
4-[[2,3-dihydro-1H-inden-5-yl(methyl)amino]methyl]benzoic acid
CID 155531001
4-(Dibutylamino)benzoic acid
CID 296063
5-Hexadecylaminoisophthalic acid
CID 20297297
Metacetylamidobenzoesaure
CID 44278721
2-(Bis(4-(dimethylamino)phenyl)methyl)-5-(dimethylamino)benzoic acid
CID 102063

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid (CID 79694660) is 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid is Cc1cc(N2CC(C(C)C)C2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid?
The InChIKey is BKEFGRHBRXGPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9(2)12-7-16(8-12)13-5-10(3)11(4)14(6-13)15(17)18/h5-6,9,12H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid?
2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(3-propan-2-ylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).