methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate

C18H22N2O3 — CID 82572923

IUPACmethyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OCCN(C)C)cc2)ccc1N
InChIInChI=1S/C18H22N2O3/c1-20(2)10-11-23-15-7-4-13(5-8-15)14-6-9-17(19)16(12-14)18(21)22-3/h4-9,12H,10-11,19H2,1-3H3
InChIKeyKXKLJNGUIRDYIN-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.66
Rot. Bonds6

About methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate

methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate (PubChem CID 82572923) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
PubChem CID82572923
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(OCCN(C)C)cc2)ccc1N
InChIInChI=1S/C18H22N2O3/c1-20(2)10-11-23-15-7-4-13(5-8-15)14-6-9-17(19)16(12-14)18(21)22-3/h4-9,12H,10-11,19H2,1-3H3
InChIKeyKXKLJNGUIRDYIN-UHFFFAOYSA-N
XLogP2.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
methyl 2-amino-5-[2-[di(propan-2-yl)amino]ethoxy]benzoate
CID 115505666
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
CID 144556963
CID 144556963
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
2-[4-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]phenoxy]-N,N-dimethylethanamine
CID 11640057

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate?
The IUPAC name of methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate (CID 82572923) is methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate is COC(=O)c1cc(-c2ccc(OCCN(C)C)cc2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate?
The InChIKey is KXKLJNGUIRDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20(2)10-11-23-15-7-4-13(5-8-15)14-6-9-17(19)16(12-14)18(21)22-3/h4-9,12H,10-11,19H2,1-3H3.
What are the key properties of methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate?
methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate has a molecular weight of 314.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate is sourced from PubChem (CID 82572923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).