benzyl 1-(2-aminoethyl)imidazole-4-carboxylate

C13H15N3O2 — CID 107499261

IUPACbenzyl 1-(2-aminoethyl)imidazole-4-carboxylate
SMILESNCCn1cnc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C13H15N3O2/c14-6-7-16-8-12(15-10-16)13(17)18-9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9,14H2
InChIKeyRBCAESVCSGRCDF-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.20
Rot. Bonds5

About benzyl 1-(2-aminoethyl)imidazole-4-carboxylate

benzyl 1-(2-aminoethyl)imidazole-4-carboxylate (PubChem CID 107499261) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl 1-(2-aminoethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-aminoethyl)imidazole-4-carboxylate
PubChem CID107499261
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namebenzyl 1-(2-aminoethyl)imidazole-4-carboxylate
SMILESNCCn1cnc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C13H15N3O2/c14-6-7-16-8-12(15-10-16)13(17)18-9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9,14H2
InChIKeyRBCAESVCSGRCDF-UHFFFAOYSA-N
XLogP1.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433
1-(2-aminoethyl)-N-ethyl-N-phenylimidazole-4-carboxamide
CID 107495717
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
[1-(2-aminoethyl)imidazol-4-yl]-(2,6-difluorophenyl)methanone
CID 107501399
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl 1-iodotriazole-4-carboxylate
CID 155038216
1-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]imidazole-4-carboxamide
CID 107495694
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
CID 61308676
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
CID 107497860

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-aminoethyl)imidazole-4-carboxylate?
The IUPAC name of benzyl 1-(2-aminoethyl)imidazole-4-carboxylate (CID 107499261) is benzyl 1-(2-aminoethyl)imidazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(2-aminoethyl)imidazole-4-carboxylate?
The canonical SMILES for benzyl 1-(2-aminoethyl)imidazole-4-carboxylate is NCCn1cnc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 1-(2-aminoethyl)imidazole-4-carboxylate?
The InChIKey is RBCAESVCSGRCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-6-7-16-8-12(15-10-16)13(17)18-9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9,14H2.
What are the key properties of benzyl 1-(2-aminoethyl)imidazole-4-carboxylate?
benzyl 1-(2-aminoethyl)imidazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-aminoethyl)imidazole-4-carboxylate is sourced from PubChem (CID 107499261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).