methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate

C15H19N3O2 — CID 66132729

IUPACmethyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
SMILESCCCn1cncc1CNc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-8-18-11-16-9-14(18)10-17-13-6-4-12(5-7-13)15(19)20-2/h4-7,9,11,17H,3,8,10H2,1-2H3
InChIKeyGDEPHODEDZQZGR-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.69
Rot. Bonds6

About methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate

methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate (PubChem CID 66132729) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
PubChem CID66132729
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
SMILESCCCn1cncc1CNc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-8-18-11-16-9-14(18)10-17-13-6-4-12(5-7-13)15(19)20-2/h4-7,9,11,17H,3,8,10H2,1-2H3
InChIKeyGDEPHODEDZQZGR-UHFFFAOYSA-N
XLogP2.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133585
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
4-butyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134569
4-[(dimethylamino)methyl]-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130355
4-[(3-ethylimidazol-4-yl)methylamino]-N-methylbenzamide
CID 66133167
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
4-methoxy-3-[(3-propylimidazol-4-yl)methylamino]benzamide
CID 66131346
3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132384
3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525
N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 66129543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate (CID 66132729) is methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate is CCCn1cncc1CNc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate?
The InChIKey is GDEPHODEDZQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-8-18-11-16-9-14(18)10-17-13-6-4-12(5-7-13)15(19)20-2/h4-7,9,11,17H,3,8,10H2,1-2H3.
What are the key properties of methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate?
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate has a molecular weight of 273.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66132729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).