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

C14H16FN3O2 — CID 103298018

IUPAC3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCn2ccnc2)c1F
InChIInChI=1S/C14H16FN3O2/c1-10-7-11(16)8-12(13(10)15)14(19)20-6-2-4-18-5-3-17-9-18/h3,5,7-9H,2,4,6,16H2,1H3
InChIKeyJCBJQNFCDXLHPF-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.16
Rot. Bonds5

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

3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103298018) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103298018
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCn2ccnc2)c1F
InChIInChI=1S/C14H16FN3O2/c1-10-7-11(16)8-12(13(10)15)14(19)20-6-2-4-18-5-3-17-9-18/h3,5,7-9H,2,4,6,16H2,1H3
InChIKeyJCBJQNFCDXLHPF-UHFFFAOYSA-N
XLogP2.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.16
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-methylbenzoate
CID 61493246
3-imidazol-1-ylpropyl 5-amino-2,4-difluorobenzoate
CID 61492769
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
3-imidazol-1-ylpropyl 3-amino-4-bromobenzoate
CID 61492876
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
3-imidazol-1-ylpropyl 3-amino-4-chlorobenzoate
CID 61493172
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate (CID 103298018) is 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCCCn2ccnc2)c1F.
What is the InChIKey of 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is JCBJQNFCDXLHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-10-7-11(16)8-12(13(10)15)14(19)20-6-2-4-18-5-3-17-9-18/h3,5,7-9H,2,4,6,16H2,1H3.
What are the key properties of 3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate?
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 277.30 g/mol, XLogP of 2.16, 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-fluoro-3-methylbenzoate is sourced from PubChem (CID 103298018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).