2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid

C15H23NO3 — CID 106793474

IUPAC2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
SMILESCCCCCN(C)Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C15H23NO3/c1-4-5-6-9-16(2)11-12-7-8-13(15(17)18)14(10-12)19-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyXCOJPZYNQQXYMG-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.02
Rot. Bonds8

About 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid

2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid (PubChem CID 106793474) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
PubChem CID106793474
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
SMILESCCCCCN(C)Cc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C15H23NO3/c1-4-5-6-9-16(2)11-12-7-8-13(15(17)18)14(10-12)19-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyXCOJPZYNQQXYMG-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-4-methylbenzoic acid
CID 597164
4-{[(3-Ethoxybenzyl)amino]methyl}benzoic acid hydrochloride
CID 2992399
Methyl 4-{[4-(hydroxymethyl)-4-(3-methoxybenzyl)-1-piperidinyl]methyl}benzoate
CID 16191748
4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]benzoic acid
CID 46877762
4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66774140
(E)-3-[4-[(dimethylamino)methyl]-3-hydroxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754803
N,N-diethyl-2-methoxybenzamide
CID 346975
4-(2-Methoxy-benzoylamino)-butyric acid
CID 1901081
N,N-Diethyl-2-hydroxy-3-methoxybenzamide
CID 209159
6-[(2-methoxybenzoyl)amino]hexanoic Acid
CID 2195680
Benzoic acid, 2-methoxy-, 4-(dihexylamino)-2-butynyl ester
CID 3076210
Methyl 3-methoxy-4-(pyrrolidin-1-ylmethyl)benzoate
CID 10824510

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid (CID 106793474) is 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid is CCCCCN(C)Cc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid?
The InChIKey is XCOJPZYNQQXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-5-6-9-16(2)11-12-7-8-13(15(17)18)14(10-12)19-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18).
What are the key properties of 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid?
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106793474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).