2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid

C16H23NO3 — CID 107112105

IUPAC2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
SMILESCOCCN(c1c(C)cccc1C(=O)O)C(C)C1CC1
InChIInChI=1S/C16H23NO3/c1-11-5-4-6-14(16(18)19)15(11)17(9-10-20-3)12(2)13-7-8-13/h4-6,12-13H,7-10H2,1-3H3,(H,18,19)
InChIKeyKRNWGQGAGHFNKK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.94
Rot. Bonds7

About 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid

2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid (PubChem CID 107112105) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
PubChem CID107112105
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid
SMILESCOCCN(c1c(C)cccc1C(=O)O)C(C)C1CC1
InChIInChI=1S/C16H23NO3/c1-11-5-4-6-14(16(18)19)15(11)17(9-10-20-3)12(2)13-7-8-13/h4-6,12-13H,7-10H2,1-3H3,(H,18,19)
InChIKeyKRNWGQGAGHFNKK-UHFFFAOYSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117065479
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CID 117636
2-Carboxyphenyliminodiacetic acid
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2-(Piperidin-1-yl)benzoic acid
CID 737325
2-(Morpholin-4-yl)benzoic acid
CID 2776561
D&C Red No. 39
CID 80750
2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736170
2-[(3S)-3-(2-cyclopropylethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736171
2-[(3S)-3-butoxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736172
2-[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736350
2-[(3S)-3-[2-(2-methoxyethoxy)ethoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736351

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid (CID 107112105) is 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid is COCCN(c1c(C)cccc1C(=O)O)C(C)C1CC1.
What is the InChIKey of 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid?
The InChIKey is KRNWGQGAGHFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-4-6-14(16(18)19)15(11)17(9-10-20-3)12(2)13-7-8-13/h4-6,12-13H,7-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid?
2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).