3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid

C15H20N2O2 — CID 105364227

IUPAC3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
SMILESCc1c(NC2CCN3CCC2C3)cccc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-10-12(15(18)19)3-2-4-13(10)16-14-6-8-17-7-5-11(14)9-17/h2-4,11,14,16H,5-9H2,1H3,(H,18,19)
InChIKeyXKRDARQAMFJATQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.20
Rot. Bonds3

About 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid

3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid (PubChem CID 105364227) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
PubChem CID105364227
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
SMILESCc1c(NC2CCN3CCC2C3)cccc1C(=O)O
InChIInChI=1S/C15H20N2O2/c1-10-12(15(18)19)3-2-4-13(10)16-14-6-8-17-7-5-11(14)9-17/h2-4,11,14,16H,5-9H2,1H3,(H,18,19)
InChIKeyXKRDARQAMFJATQ-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbenzamide
CID 43694209
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
N-(2-bromophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363663
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 43321974
2-methyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzoic acid
CID 43737247
2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid
CID 81320631
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
N-[4-(1-azabicyclo[3.2.1]octan-4-ylamino)phenyl]propanamide
CID 105364117
N-(2-propylphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363993
2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 62946764
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid (CID 105364227) is 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid is Cc1c(NC2CCN3CCC2C3)cccc1C(=O)O.
What is the InChIKey of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid?
The InChIKey is XKRDARQAMFJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-12(15(18)19)3-2-4-13(10)16-14-6-8-17-7-5-11(14)9-17/h2-4,11,14,16H,5-9H2,1H3,(H,18,19).
What are the key properties of 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid?
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid is sourced from PubChem (CID 105364227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).