methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate

C15H22ClN3O2 — CID 107194299

IUPACmethyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
SMILESCCN1CCC(CNc2c(Cl)cc(N)cc2C(=O)OC)C1
InChIInChI=1S/C15H22ClN3O2/c1-3-19-5-4-10(9-19)8-18-14-12(15(20)21-2)6-11(17)7-13(14)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3
InChIKeyXLMMVSMIKBCZRS-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.46
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate

methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate (PubChem CID 107194299) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
PubChem CID107194299
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
SMILESCCN1CCC(CNc2c(Cl)cc(N)cc2C(=O)OC)C1
InChIInChI=1S/C15H22ClN3O2/c1-3-19-5-4-10(9-19)8-18-14-12(15(20)21-2)6-11(17)7-13(14)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3
InChIKeyXLMMVSMIKBCZRS-UHFFFAOYSA-N
XLogP2.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.46
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

5-amino-3-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 107195432
methyl 5-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-chlorobenzoate
CID 107193254
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
CID 79834487
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
methyl 5-amino-3-chloro-2-(1,4-dioxan-2-ylmethylamino)benzoate
CID 107194386
methyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]pyridine-3-carboxylate
CID 62000868
3-chloro-2-N-[(1-ethylpiperidin-4-yl)methyl]pyridine-2,5-diamine
CID 114046183
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[(3-ethyl-2-methylcyclopentyl)amino]benzoate
CID 107196102

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate (CID 107194299) is methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate is CCN1CCC(CNc2c(Cl)cc(N)cc2C(=O)OC)C1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate?
The InChIKey is XLMMVSMIKBCZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-3-19-5-4-10(9-19)8-18-14-12(15(20)21-2)6-11(17)7-13(14)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate?
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate has a molecular weight of 311.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate is sourced from PubChem (CID 107194299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).