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

C15H22N2O3 — CID 62710111

IUPAC3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-12-11-13(15(18)19)3-4-14(12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3,(H,18,19)
InChIKeyRRTWQOAYJHEWKM-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds6

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

3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid (PubChem CID 62710111) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
PubChem CID62710111
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCCN1CCOCC1
InChIInChI=1S/C15H22N2O3/c1-12-11-13(15(18)19)3-4-14(12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3,(H,18,19)
InChIKeyRRTWQOAYJHEWKM-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid (CID 62710111) is 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCCCN1CCOCC1.
What is the InChIKey of 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid?
The InChIKey is RRTWQOAYJHEWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-11-13(15(18)19)3-4-14(12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid?
3-methyl-4-(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-4-(3-morpholin-4-ylpropylamino)benzoic acid is sourced from PubChem (CID 62710111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).