2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid

C16H23NO3 — CID 107419482

IUPAC2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
SMILESCC1CCCC1CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-12-5-4-6-13(12)11-17-9-10-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3,(H,18,19)
InChIKeySXEMDQSZFUSNOB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.79
Rot. Bonds7

About 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid

2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid (PubChem CID 107419482) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
PubChem CID107419482
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
SMILESCC1CCCC1CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-12-5-4-6-13(12)11-17-9-10-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3,(H,18,19)
InChIKeySXEMDQSZFUSNOB-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
CID 103250950
2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244398
2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
CID 103250909
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
1-[2-[[(1R,2S)-2-methylcyclohexyl]methoxy]phenyl]ethanone
CID 143528643
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid (CID 107419482) is 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid is CC1CCCC1CNCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid?
The InChIKey is SXEMDQSZFUSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-4-6-13(12)11-17-9-10-20-15-8-3-2-7-14(15)16(18)19/h2-3,7-8,12-13,17H,4-6,9-11H2,1H3,(H,18,19).
What are the key properties of 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid?
2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 107419482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).