2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate

C18H21NO3 — CID 123603945

IUPAC2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate
SMILESCOC(C)COC(=O)c1cc(N)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-12-4-6-14(7-5-12)15-8-16(10-17(19)9-15)18(20)22-11-13(2)21-3/h4-10,13H,11,19H2,1-3H3
InChIKeyMSMQCDRXLKAVCR-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.44
Rot. Bonds5

About 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate

2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate (PubChem CID 123603945) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate
PubChem CID123603945
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate
SMILESCOC(C)COC(=O)c1cc(N)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-12-4-6-14(7-5-12)15-8-16(10-17(19)9-15)18(20)22-11-13(2)21-3/h4-10,13H,11,19H2,1-3H3
InChIKeyMSMQCDRXLKAVCR-UHFFFAOYSA-N
XLogP3.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.44
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

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzoate
CID 101417718
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
2-methylpropyl 3-aminobenzoate
CID 15914844
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2-methylpropyl 4-aminobenzoate
CID 23616374
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
2-methylpropyl 3-(4-methylphenyl)benzenecarboperoxoate
CID 142834806
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060

Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate?
The IUPAC name of 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate (CID 123603945) is 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate.
What is the SMILES notation for 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate?
The canonical SMILES for 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate is COC(C)COC(=O)c1cc(N)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate?
The InChIKey is MSMQCDRXLKAVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-4-6-14(7-5-12)15-8-16(10-17(19)9-15)18(20)22-11-13(2)21-3/h4-10,13H,11,19H2,1-3H3.
What are the key properties of 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate?
2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate is sourced from PubChem (CID 123603945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).