[3-(propylamino)phenyl] 4-methylbenzoate

C17H19NO2 — CID 82532455

IUPAC[3-(propylamino)phenyl] 4-methylbenzoate
SMILESCCCNc1cccc(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO2/c1-3-11-18-15-5-4-6-16(12-15)20-17(19)14-9-7-13(2)8-10-14/h4-10,12,18H,3,11H2,1-2H3
InChIKeyIGCWEVGYMVZBKI-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.04
Rot. Bonds5

About [3-(propylamino)phenyl] 4-methylbenzoate

[3-(propylamino)phenyl] 4-methylbenzoate (PubChem CID 82532455) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is [3-(propylamino)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(propylamino)phenyl] 4-methylbenzoate
PubChem CID82532455
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name[3-(propylamino)phenyl] 4-methylbenzoate
SMILESCCCNc1cccc(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H19NO2/c1-3-11-18-15-5-4-6-16(12-15)20-17(19)14-9-7-13(2)8-10-14/h4-10,12,18H,3,11H2,1-2H3
InChIKeyIGCWEVGYMVZBKI-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(propylamino)phenyl] benzoate
CID 82532431
heptane;phenyl 4-methylbenzoate
CID 174915519
(3-formylphenyl) 4-methylbenzoate
CID 807171
3-ethoxy-N-propylaniline
CID 54800867
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[3-[(4-fluorobenzoyl)amino]phenyl] 4-fluorobenzoate
CID 3409068
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 3985890
N'-(3-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806936
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of [3-(propylamino)phenyl] 4-methylbenzoate?
The IUPAC name of [3-(propylamino)phenyl] 4-methylbenzoate (CID 82532455) is [3-(propylamino)phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-(propylamino)phenyl] 4-methylbenzoate?
The canonical SMILES for [3-(propylamino)phenyl] 4-methylbenzoate is CCCNc1cccc(OC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [3-(propylamino)phenyl] 4-methylbenzoate?
The InChIKey is IGCWEVGYMVZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-11-18-15-5-4-6-16(12-15)20-17(19)14-9-7-13(2)8-10-14/h4-10,12,18H,3,11H2,1-2H3.
What are the key properties of [3-(propylamino)phenyl] 4-methylbenzoate?
[3-(propylamino)phenyl] 4-methylbenzoate has a molecular weight of 269.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propylamino)phenyl] 4-methylbenzoate is sourced from PubChem (CID 82532455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).