ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate

C14H21N3O2 — CID 61465111

IUPACethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(NC2CCN(C)C2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-3-19-14(18)12-8-10(4-5-13(12)15)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9,15H2,1-2H3
InChIKeyKSMFQRIRZPTTMF-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate

ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate (PubChem CID 61465111) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
PubChem CID61465111
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(NC2CCN(C)C2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-3-19-14(18)12-8-10(4-5-13(12)15)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9,15H2,1-2H3
InChIKeyKSMFQRIRZPTTMF-UHFFFAOYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 106197604
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
ethyl 2-amino-5-[(2-ethylcyclohexyl)amino]benzoate
CID 63423479
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
CID 115545017
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
N-(3-bromo-4-methylphenyl)-1-methylpyrrolidin-3-amine
CID 63333499
ethyl N-(1-methylpyrrolidin-3-yl)carbamate
CID 61355543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate (CID 61465111) is ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate is CCOC(=O)c1cc(NC2CCN(C)C2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate?
The InChIKey is KSMFQRIRZPTTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-19-14(18)12-8-10(4-5-13(12)15)16-11-6-7-17(2)9-11/h4-5,8,11,16H,3,6-7,9,15H2,1-2H3.
What are the key properties of ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate?
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate has a molecular weight of 263.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate is sourced from PubChem (CID 61465111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).