[4-(2-aminoethyl)-2-methoxyphenyl] benzoate

C16H17NO3 — CID 14622436

IUPAC[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
SMILESCOc1cc(CCN)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-15-11-12(9-10-17)7-8-14(15)20-16(18)13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3
InChIKeyRNHWYEKSCXNAKH-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.42
Rot. Bonds5

About [4-(2-aminoethyl)-2-methoxyphenyl] benzoate

[4-(2-aminoethyl)-2-methoxyphenyl] benzoate (PubChem CID 14622436) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [4-(2-aminoethyl)-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
PubChem CID14622436
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
SMILESCOc1cc(CCN)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-19-15-11-12(9-10-17)7-8-14(15)20-16(18)13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3
InChIKeyRNHWYEKSCXNAKH-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
CID 162094222
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(2R)-2-acetamido-3-(4-benzoyloxy-3-methoxyphenyl)propanoate
CID 7056901
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-2-methoxyphenyl] benzoate?
The IUPAC name of [4-(2-aminoethyl)-2-methoxyphenyl] benzoate (CID 14622436) is [4-(2-aminoethyl)-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-(2-aminoethyl)-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-(2-aminoethyl)-2-methoxyphenyl] benzoate is COc1cc(CCN)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-(2-aminoethyl)-2-methoxyphenyl] benzoate?
The InChIKey is RNHWYEKSCXNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-15-11-12(9-10-17)7-8-14(15)20-16(18)13-5-3-2-4-6-13/h2-8,11H,9-10,17H2,1H3.
What are the key properties of [4-(2-aminoethyl)-2-methoxyphenyl] benzoate?
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-2-methoxyphenyl] benzoate is sourced from PubChem (CID 14622436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).