methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate

C16H20N2O2 — CID 66413684

IUPACmethyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate
SMILESCCn1cccc1CNc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H20N2O2/c1-4-18-9-5-6-13(18)11-17-15-8-7-12(2)10-14(15)16(19)20-3/h5-10,17H,4,11H2,1-3H3
InChIKeyMTVVGEYKZJNRJN-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.22
Rot. Bonds5

About methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate

methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate (PubChem CID 66413684) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate
PubChem CID66413684
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate
SMILESCCn1cccc1CNc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H20N2O2/c1-4-18-9-5-6-13(18)11-17-15-8-7-12(2)10-14(15)16(19)20-3/h5-10,17H,4,11H2,1-3H3
InChIKeyMTVVGEYKZJNRJN-UHFFFAOYSA-N
XLogP3.22
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-4-methylaniline
CID 66412091
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
N-[(1-ethylpyrrol-2-yl)methyl]-2-methoxyaniline
CID 66411865
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
N-[(1-ethylpyrrol-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 66411969
3-[(1-ethylpyrrol-2-yl)methylamino]-4-methoxybenzamide
CID 66412329
N-[(1-ethylpyrrol-2-yl)methyl]-4-fluoro-2-methylaniline
CID 66413254
methyl 5-methyl-2-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43679192
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
3-[(1-ethylpyrrol-2-yl)methylamino]-N,4-dimethylbenzamide
CID 66412324

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate (CID 66413684) is methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate is CCn1cccc1CNc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate?
The InChIKey is MTVVGEYKZJNRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-18-9-5-6-13(18)11-17-15-8-7-12(2)10-14(15)16(19)20-3/h5-10,17H,4,11H2,1-3H3.
What are the key properties of methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate?
methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate has a molecular weight of 272.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrrol-2-yl)methylamino]-5-methylbenzoate is sourced from PubChem (CID 66413684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).