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

C14H15ClN2O2 — CID 66397669

IUPACmethyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccn(C)c1
InChIInChI=1S/C14H15ClN2O2/c1-17-6-5-10(9-17)8-16-13-4-3-11(15)7-12(13)14(18)19-2/h3-7,9,16H,8H2,1-2H3
InChIKeyBGEPLVJRSAYJRA-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.08
Rot. Bonds4

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

methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate (PubChem CID 66397669) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
PubChem CID66397669
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1ccn(C)c1
InChIInChI=1S/C14H15ClN2O2/c1-17-6-5-10(9-17)8-16-13-4-3-11(15)7-12(13)14(18)19-2/h3-7,9,16H,8H2,1-2H3
InChIKeyBGEPLVJRSAYJRA-UHFFFAOYSA-N
XLogP3.08
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399769
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
CID 66400303
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63657617
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate (CID 66397669) is methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate is COC(=O)c1cc(Cl)ccc1NCc1ccn(C)c1.
What is the InChIKey of methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The InChIKey is BGEPLVJRSAYJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-17-6-5-10(9-17)8-16-13-4-3-11(15)7-12(13)14(18)19-2/h3-7,9,16H,8H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate has a molecular weight of 278.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate is sourced from PubChem (CID 66397669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).