ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate

C14H23N3O2 — CID 63701067

IUPACethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(C)CCN(C)C
InChIInChI=1S/C14H23N3O2/c1-5-19-14(18)12-10-11(15)6-7-13(12)17(4)9-8-16(2)3/h6-7,10H,5,8-9,15H2,1-4H3
InChIKeyBAQYRFMQYNHDQR-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.44
Rot. Bonds6

About ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate

ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate (PubChem CID 63701067) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
PubChem CID63701067
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1N(C)CCN(C)C
InChIInChI=1S/C14H23N3O2/c1-5-19-14(18)12-10-11(15)6-7-13(12)17(4)9-8-16(2)3/h6-7,10H,5,8-9,15H2,1-4H3
InChIKeyBAQYRFMQYNHDQR-UHFFFAOYSA-N
XLogP1.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-[2-methoxyethyl(methyl)amino]benzoate
CID 61428258
ethyl 5-amino-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzoate
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ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
CID 104553683
ethyl 5-amino-2-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 62921611
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 79864888
ethyl 5-amino-2-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995035
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 5-amino-2-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 61455680
ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
CID 79470096
5-amino-2-[methyl(3-methylbutyl)amino]benzamide
CID 61429127
5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
ethyl 5-amino-2-[cyclohexyl(ethyl)amino]benzoate
CID 61307078

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate (CID 63701067) is ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate is CCOC(=O)c1cc(N)ccc1N(C)CCN(C)C.
What is the InChIKey of ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate?
The InChIKey is BAQYRFMQYNHDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-19-14(18)12-10-11(15)6-7-13(12)17(4)9-8-16(2)3/h6-7,10H,5,8-9,15H2,1-4H3.
What are the key properties of ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate?
ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate has a molecular weight of 265.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate is sourced from PubChem (CID 63701067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).