(2-aminophenyl) 3,4,5-trimethoxybenzoate

C16H17NO5 — CID 1355632

IUPAC(2-aminophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC
InChIInChI=1S/C16H17NO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,17H2,1-3H3
InChIKeyQCXXLAKGIOGQAN-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.51
Rot. Bonds5

About (2-aminophenyl) 3,4,5-trimethoxybenzoate

(2-aminophenyl) 3,4,5-trimethoxybenzoate (PubChem CID 1355632) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2-aminophenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2-aminophenyl) 3,4,5-trimethoxybenzoate
PubChem CID1355632
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(2-aminophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC
InChIInChI=1S/C16H17NO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,17H2,1-3H3
InChIKeyQCXXLAKGIOGQAN-UHFFFAOYSA-N
XLogP2.51
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide
CID 199280
(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
CID 87978469
(3-Amino-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 9973110
3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 10022106
(E)-3-(4-Methoxy-3-nitro-phenyl)-2-methyl-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 10157011
(E)-3-(3-amino-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10286758
(2E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10615085
(2-Aminophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10880697
3-(3,4,5-Trimethoxybenzoyl)aniline
CID 11748175
5-(3-Amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)dithiol-3-one
CID 25213529
3-(4-aminophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 44375525

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2-aminophenyl) 3,4,5-trimethoxybenzoate (CID 1355632) is (2-aminophenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2-aminophenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2-aminophenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC.
What is the InChIKey of (2-aminophenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is QCXXLAKGIOGQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,17H2,1-3H3.
What are the key properties of (2-aminophenyl) 3,4,5-trimethoxybenzoate?
(2-aminophenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 303.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1355632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).