ethyl 4-[4-(aminomethyl)phenoxy]benzoate

C16H17NO3 — CID 66585359

IUPACethyl 4-[4-(aminomethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C16H17NO3/c1-2-19-16(18)13-5-9-15(10-6-13)20-14-7-3-12(11-17)4-8-14/h3-10H,2,11,17H2,1H3
InChIKeyZAKHWJAKAKSHQN-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-[4-(aminomethyl)phenoxy]benzoate

ethyl 4-[4-(aminomethyl)phenoxy]benzoate (PubChem CID 66585359) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-[4-(aminomethyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(aminomethyl)phenoxy]benzoate
PubChem CID66585359
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-[4-(aminomethyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C16H17NO3/c1-2-19-16(18)13-5-9-15(10-6-13)20-14-7-3-12(11-17)4-8-14/h3-10H,2,11,17H2,1H3
InChIKeyZAKHWJAKAKSHQN-UHFFFAOYSA-N
XLogP3.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
CID 22147767
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(aminomethyl)phenoxy]benzoate?
The IUPAC name of ethyl 4-[4-(aminomethyl)phenoxy]benzoate (CID 66585359) is ethyl 4-[4-(aminomethyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-(aminomethyl)phenoxy]benzoate?
The canonical SMILES for ethyl 4-[4-(aminomethyl)phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(CN)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(aminomethyl)phenoxy]benzoate?
The InChIKey is ZAKHWJAKAKSHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-19-16(18)13-5-9-15(10-6-13)20-14-7-3-12(11-17)4-8-14/h3-10H,2,11,17H2,1H3.
What are the key properties of ethyl 4-[4-(aminomethyl)phenoxy]benzoate?
ethyl 4-[4-(aminomethyl)phenoxy]benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(aminomethyl)phenoxy]benzoate is sourced from PubChem (CID 66585359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).