2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate

C14H20N2O2 — CID 107913340

IUPAC2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCCN1CCCC1
InChIInChI=1S/C14H20N2O2/c1-11-12(5-4-6-13(11)15)14(17)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10,15H2,1H3
InChIKeyCGVUSODHSSSRII-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.83
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate

2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate (PubChem CID 107913340) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
PubChem CID107913340
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCCN1CCCC1
InChIInChI=1S/C14H20N2O2/c1-11-12(5-4-6-13(11)15)14(17)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10,15H2,1H3
InChIKeyCGVUSODHSSSRII-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
CID 107078611
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate
CID 3056944
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate (CID 107913340) is 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate?
The InChIKey is CGVUSODHSSSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-12(5-4-6-13(11)15)14(17)18-10-9-16-7-2-3-8-16/h4-6H,2-3,7-10,15H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate?
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate has a molecular weight of 248.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 107913340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).