2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid

C16H24N2O2 — CID 43737247

IUPAC2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
SMILESCc1c(NC2CCN(C(C)C)CC2)cccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-11(2)18-9-7-13(8-10-18)17-15-6-4-5-14(12(15)3)16(19)20/h4-6,11,13,17H,7-10H2,1-3H3,(H,19,20)
InChIKeyKIZYURFKGFMOET-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.98
Rot. Bonds4

About 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid

2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid (PubChem CID 43737247) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
PubChem CID43737247
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
SMILESCc1c(NC2CCN(C(C)C)CC2)cccc1C(=O)O
InChIInChI=1S/C16H24N2O2/c1-11(2)18-9-7-13(8-10-18)17-15-6-4-5-14(12(15)3)16(19)20/h4-6,11,13,17H,7-10H2,1-3H3,(H,19,20)
InChIKeyKIZYURFKGFMOET-UHFFFAOYSA-N
XLogP2.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
N,2-dimethyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 43734523
1-(2,3-dimethylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 6470893
2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
CID 65086676
N-(2-ethylsulfonylphenyl)-1-propan-2-ylpiperidin-4-amine
CID 43738170
methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
CID 43784592
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227
N-(2-methoxyphenyl)-1-propan-2-ylpiperidin-4-amine
CID 5131485
2-N,2-N-dimethyl-1-N-(1-propan-2-ylpiperidin-4-yl)benzene-1,2-diamine
CID 43726465
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid (CID 43737247) is 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid is Cc1c(NC2CCN(C(C)C)CC2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is KIZYURFKGFMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)18-9-7-13(8-10-18)17-15-6-4-5-14(12(15)3)16(19)20/h4-6,11,13,17H,7-10H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid?
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 43737247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).