methyl 4-[2-(3-aminopropoxy)phenyl]benzoate

C17H19NO3 — CID 170456514

IUPACmethyl 4-[2-(3-aminopropoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2OCCCN)cc1
InChIInChI=1S/C17H19NO3/c1-20-17(19)14-9-7-13(8-10-14)15-5-2-3-6-16(15)21-12-4-11-18/h2-3,5-10H,4,11-12,18H2,1H3
InChIKeyUGDJKBUVCGDGQN-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[2-(3-aminopropoxy)phenyl]benzoate

methyl 4-[2-(3-aminopropoxy)phenyl]benzoate (PubChem CID 170456514) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 4-[2-(3-aminopropoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-aminopropoxy)phenyl]benzoate
PubChem CID170456514
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 4-[2-(3-aminopropoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2OCCCN)cc1
InChIInChI=1S/C17H19NO3/c1-20-17(19)14-9-7-13(8-10-14)15-5-2-3-6-16(15)21-12-4-11-18/h2-3,5-10H,4,11-12,18H2,1H3
InChIKeyUGDJKBUVCGDGQN-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-(2-hydroxyphenyl)benzoate
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methyl 2-(2-aminoethoxy)benzoate
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methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
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ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
3-[2-(3-methoxyphenyl)phenoxy]propan-1-amine
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methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-aminopropoxy)phenyl]benzoate?
The IUPAC name of methyl 4-[2-(3-aminopropoxy)phenyl]benzoate (CID 170456514) is methyl 4-[2-(3-aminopropoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-aminopropoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-aminopropoxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2OCCCN)cc1.
What is the InChIKey of methyl 4-[2-(3-aminopropoxy)phenyl]benzoate?
The InChIKey is UGDJKBUVCGDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-20-17(19)14-9-7-13(8-10-14)15-5-2-3-6-16(15)21-12-4-11-18/h2-3,5-10H,4,11-12,18H2,1H3.
What are the key properties of methyl 4-[2-(3-aminopropoxy)phenyl]benzoate?
methyl 4-[2-(3-aminopropoxy)phenyl]benzoate has a molecular weight of 285.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-aminopropoxy)phenyl]benzoate is sourced from PubChem (CID 170456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).