2-methyl-4-(3-phenoxypropylamino)benzoic acid

C17H19NO3 — CID 81273769

IUPAC2-methyl-4-(3-phenoxypropylamino)benzoic acid
SMILESCc1cc(NCCCOc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-13-12-14(8-9-16(13)17(19)20)18-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,19,20)
InChIKeyJSQLUQHRWVLREW-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.57
Rot. Bonds7

About 2-methyl-4-(3-phenoxypropylamino)benzoic acid

2-methyl-4-(3-phenoxypropylamino)benzoic acid (PubChem CID 81273769) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-methyl-4-(3-phenoxypropylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenoxypropylamino)benzoic acid
PubChem CID81273769
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-methyl-4-(3-phenoxypropylamino)benzoic acid
SMILESCc1cc(NCCCOc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-13-12-14(8-9-16(13)17(19)20)18-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,19,20)
InChIKeyJSQLUQHRWVLREW-UHFFFAOYSA-N
XLogP3.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
2-acetyloxy-5-(3-phenoxypropylamino)benzoic acid
CID 69401994
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
4-(3-phenoxypropylamino)benzamide
CID 60678988
2-methyl-4-(2-phenoxyethylamino)benzaldehyde
CID 154188112
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenoxypropylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(3-phenoxypropylamino)benzoic acid (CID 81273769) is 2-methyl-4-(3-phenoxypropylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(3-phenoxypropylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(3-phenoxypropylamino)benzoic acid is Cc1cc(NCCCOc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenoxypropylamino)benzoic acid?
The InChIKey is JSQLUQHRWVLREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13-12-14(8-9-16(13)17(19)20)18-10-5-11-21-15-6-3-2-4-7-15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,19,20).
What are the key properties of 2-methyl-4-(3-phenoxypropylamino)benzoic acid?
2-methyl-4-(3-phenoxypropylamino)benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenoxypropylamino)benzoic acid is sourced from PubChem (CID 81273769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).