propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate

C18H21NO3 — CID 82057509

IUPACpropyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
SMILESCCCOC(=O)c1ccc(N)c(OCc2ccccc2C)c1
InChIInChI=1S/C18H21NO3/c1-3-10-21-18(20)14-8-9-16(19)17(11-14)22-12-15-7-5-4-6-13(15)2/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyJDMUSRWHRDHSHI-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.72
Rot. Bonds6

About propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate

propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate (PubChem CID 82057509) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
PubChem CID82057509
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namepropyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate
SMILESCCCOC(=O)c1ccc(N)c(OCc2ccccc2C)c1
InChIInChI=1S/C18H21NO3/c1-3-10-21-18(20)14-8-9-16(19)17(11-14)22-12-15-7-5-4-6-13(15)2/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyJDMUSRWHRDHSHI-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 4-amino-3-[(2-fluorophenyl)methoxy]benzoate
CID 82778634
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
propyl 4-[(2-aminophenoxy)methyl]benzoate
CID 39109159
methyl 4-amino-3-[(5-fluoro-2-methylphenyl)methoxy]benzoate
CID 105372375
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057351
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
prop-2-enyl 3-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91681906
propyl 3-amino-4-propylbenzoate
CID 175274272
4-amino-3-propoxybenzamide
CID 63356295
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
3-iodo-4-[(2-methylphenyl)methoxy]benzamide
CID 91682054

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate?
The IUPAC name of propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate (CID 82057509) is propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate.
What is the SMILES notation for propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate?
The canonical SMILES for propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate is CCCOC(=O)c1ccc(N)c(OCc2ccccc2C)c1.
What is the InChIKey of propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate?
The InChIKey is JDMUSRWHRDHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-10-21-18(20)14-8-9-16(19)17(11-14)22-12-15-7-5-4-6-13(15)2/h4-9,11H,3,10,12,19H2,1-2H3.
What are the key properties of propyl 4-amino-3-[(2-methylphenyl)methoxy]benzoate?
propyl 4-amino-3-[(2-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 4-amino-3-[(2-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 82057509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).