3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid

C15H22N2O3 — CID 107111875

IUPAC3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-12-4-2-5-13(15(18)19)14(12)16-6-3-7-17-8-10-20-11-9-17/h2,4-5,16H,3,6-11H2,1H3,(H,18,19)
InChIKeyXXSDCKWCGOJHRG-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds6

About 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid

3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid (PubChem CID 107111875) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
PubChem CID107111875
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-12-4-2-5-13(15(18)19)14(12)16-6-3-7-17-8-10-20-11-9-17/h2,4-5,16H,3,6-11H2,1H3,(H,18,19)
InChIKeyXXSDCKWCGOJHRG-UHFFFAOYSA-N
XLogP1.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291523
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108897158
methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
7-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid
CID 67255185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid (CID 107111875) is 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid is Cc1cccc(C(=O)O)c1NCCCN1CCOCC1.
What is the InChIKey of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid?
The InChIKey is XXSDCKWCGOJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-4-2-5-13(15(18)19)14(12)16-6-3-7-17-8-10-20-11-9-17/h2,4-5,16H,3,6-11H2,1H3,(H,18,19).
What are the key properties of 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid?
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid is sourced from PubChem (CID 107111875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).