3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate

C14H17N3O2 — CID 61493246

IUPAC3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCCCn1ccnc1
InChIInChI=1S/C14H17N3O2/c1-11-3-4-12(15)9-13(11)14(18)19-8-2-6-17-7-5-16-10-17/h3-5,7,9-10H,2,6,8,15H2,1H3
InChIKeyLTPGYHKKHHFMCK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.02
Rot. Bonds5

About 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate

3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate (PubChem CID 61493246) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
PubChem CID61493246
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCCCn1ccnc1
InChIInChI=1S/C14H17N3O2/c1-11-3-4-12(15)9-13(11)14(18)19-8-2-6-17-7-5-16-10-17/h3-5,7,9-10H,2,6,8,15H2,1H3
InChIKeyLTPGYHKKHHFMCK-UHFFFAOYSA-N
XLogP2.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
CID 61493245
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate (CID 61493246) is 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate is Cc1ccc(N)cc1C(=O)OCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate?
The InChIKey is LTPGYHKKHHFMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-3-4-12(15)9-13(11)14(18)19-8-2-6-17-7-5-16-10-17/h3-5,7,9-10H,2,6,8,15H2,1H3.
What are the key properties of 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate?
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate has a molecular weight of 259.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate is sourced from PubChem (CID 61493246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).