propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate

C18H21NO3 — CID 82057351

IUPACpropyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCc2ccc(C)cc2)c(N)c1
InChIInChI=1S/C18H21NO3/c1-3-10-21-18(20)15-8-9-17(16(19)11-15)22-12-14-6-4-13(2)5-7-14/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyANKQWOOWCPPPNM-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.72
Rot. Bonds6

About propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate

propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate (PubChem CID 82057351) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namepropyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
PubChem CID82057351
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namepropyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCc2ccc(C)cc2)c(N)c1
InChIInChI=1S/C18H21NO3/c1-3-10-21-18(20)15-8-9-17(16(19)11-15)22-12-14-6-4-13(2)5-7-14/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyANKQWOOWCPPPNM-UHFFFAOYSA-N
XLogP3.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309
propyl 4-[(2-aminophenoxy)methyl]benzoate
CID 39109159
3-amino-N-ethyl-4-[(4-methylphenyl)methoxy]benzamide
CID 82070214
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 3-amino-4-propoxybenzoate
CID 43380309
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
CID 82057509
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate?
The IUPAC name of propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate (CID 82057351) is propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate.
What is the SMILES notation for propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate?
The canonical SMILES for propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate is CCCOC(=O)c1ccc(OCc2ccc(C)cc2)c(N)c1.
What is the InChIKey of propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate?
The InChIKey is ANKQWOOWCPPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-10-21-18(20)15-8-9-17(16(19)11-15)22-12-14-6-4-13(2)5-7-14/h4-9,11H,3,10,12,19H2,1-2H3.
What are the key properties of propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate?
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 82057351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).