[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate

C17H19NO4 — CID 56996314

IUPAC[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(CC(N)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19NO4/c1-20-14-7-3-12(4-8-14)11-16(18)22-17(19)13-5-9-15(21-2)10-6-13/h3-10,16H,11,18H2,1-2H3
InChIKeyPEZAMJJZGGCUNB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.39
Rot. Bonds6

About [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate

[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate (PubChem CID 56996314) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
PubChem CID56996314
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(CC(N)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19NO4/c1-20-14-7-3-12(4-8-14)11-16(18)22-17(19)13-5-9-15(21-2)10-6-13/h3-10,16H,11,18H2,1-2H3
InChIKeyPEZAMJJZGGCUNB-UHFFFAOYSA-N
XLogP2.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(1R)-1-dimethoxyphosphoryl-2-(4-methoxyphenyl)ethyl] benzoate
CID 102206576
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate?
The IUPAC name of [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate (CID 56996314) is [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate.
What is the SMILES notation for [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate?
The canonical SMILES for [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate is COc1ccc(CC(N)OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate?
The InChIKey is PEZAMJJZGGCUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-20-14-7-3-12(4-8-14)11-16(18)22-17(19)13-5-9-15(21-2)10-6-13/h3-10,16H,11,18H2,1-2H3.
What are the key properties of [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate?
[1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate has a molecular weight of 301.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(4-methoxyphenyl)ethyl] 4-methoxybenzoate is sourced from PubChem (CID 56996314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).