methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate

C16H20N2O2 — CID 66411900

IUPACmethyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
SMILESCCCn1cccc1CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O2/c1-3-9-18-10-5-8-15(18)12-17-14-7-4-6-13(11-14)16(19)20-2/h4-8,10-11,17H,3,9,12H2,1-2H3
InChIKeyFSQAPIGYUDNHAV-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate

methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate (PubChem CID 66411900) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
PubChem CID66411900
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
SMILESCCCn1cccc1CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O2/c1-3-9-18-10-5-8-15(18)12-17-14-7-4-6-13(11-14)16(19)20-2/h4-8,10-11,17H,3,9,12H2,1-2H3
InChIKeyFSQAPIGYUDNHAV-UHFFFAOYSA-N
XLogP3.30
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412863
3-(methoxymethyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411319
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propan-2-ylbenzamide
CID 66413497
3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410687
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382
4-methoxy-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412138
1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
CID 66412531
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
4-ethoxy-3-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410561
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
N,N-dimethyl-3-[(1-methylpyrrol-2-yl)methylamino]benzamide
CID 55039467

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate (CID 66411900) is methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate is CCCn1cccc1CNc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The InChIKey is FSQAPIGYUDNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-9-18-10-5-8-15(18)12-17-14-7-4-6-13(11-14)16(19)20-2/h4-8,10-11,17H,3,9,12H2,1-2H3.
What are the key properties of methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate?
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate has a molecular weight of 272.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate is sourced from PubChem (CID 66411900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).