5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid

C16H23NO3 — CID 65339032

IUPAC5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(CC(C)C)C2CC2)cc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)9-17(13-5-6-13)10-12-4-7-15(20-3)14(8-12)16(18)19/h4,7-8,11,13H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyIIRXQEJZZRYMHZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.01
Rot. Bonds7

About 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid

5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 65339032) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID65339032
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN(CC(C)C)C2CC2)cc1C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)9-17(13-5-6-13)10-12-4-7-15(20-3)14(8-12)16(18)19/h4,7-8,11,13H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyIIRXQEJZZRYMHZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 79005303
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
2-[cyclopropyl(2-methylpropyl)amino]-1-(2-methoxyphenyl)ethanone
CID 55001836
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-methoxy-5-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 65339427
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46006889
5-[[benzyl-[(2S)-3-hydroxy-2-methylpropyl]amino]methyl]-2-methoxybenzoic acid
CID 95045872
N-[(4-bromophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 60733586
5-ethyl-2-methoxybenzoic acid
CID 20721149

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid (CID 65339032) is 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid is COc1ccc(CN(CC(C)C)C2CC2)cc1C(=O)O.
What is the InChIKey of 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is IIRXQEJZZRYMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)9-17(13-5-6-13)10-12-4-7-15(20-3)14(8-12)16(18)19/h4,7-8,11,13H,5-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid?
5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(2-methylpropyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).