6-azidohexyl 2-(methylamino)benzoate

C14H20N4O2 — CID 102394313

IUPAC6-azidohexyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCCCCCCN=[N+]=[N-]
InChIInChI=1S/C14H20N4O2/c1-16-13-9-5-4-8-12(13)14(19)20-11-7-3-2-6-10-17-18-15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3
InChIKeyXBIAVGKJOOHQSP-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.76
Rot. Bonds9

About 6-azidohexyl 2-(methylamino)benzoate

6-azidohexyl 2-(methylamino)benzoate (PubChem CID 102394313) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-azidohexyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name6-azidohexyl 2-(methylamino)benzoate
PubChem CID102394313
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name6-azidohexyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCCCCCCN=[N+]=[N-]
InChIInChI=1S/C14H20N4O2/c1-16-13-9-5-4-8-12(13)14(19)20-11-7-3-2-6-10-17-18-15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3
InChIKeyXBIAVGKJOOHQSP-UHFFFAOYSA-N
XLogP3.76
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-iodoethyl 2-(methylamino)benzoate
CID 25050917
3-(2-methoxyethoxy)propyl 2-(methylamino)benzoate
CID 103403616
2-propan-2-yloxyethyl 2-(methylamino)benzoate
CID 60643656
CID 172705473
CID 172705473
5-azidopentyl acetate
CID 11159583
2-oxoethyl 2-(methylamino)benzoate
CID 143044559
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 6-azidohexyl 2-(methylamino)benzoate?
The IUPAC name of 6-azidohexyl 2-(methylamino)benzoate (CID 102394313) is 6-azidohexyl 2-(methylamino)benzoate.
What is the SMILES notation for 6-azidohexyl 2-(methylamino)benzoate?
The canonical SMILES for 6-azidohexyl 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCCCCCCN=[N+]=[N-].
What is the InChIKey of 6-azidohexyl 2-(methylamino)benzoate?
The InChIKey is XBIAVGKJOOHQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-16-13-9-5-4-8-12(13)14(19)20-11-7-3-2-6-10-17-18-15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of 6-azidohexyl 2-(methylamino)benzoate?
6-azidohexyl 2-(methylamino)benzoate has a molecular weight of 276.34 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azidohexyl 2-(methylamino)benzoate is sourced from PubChem (CID 102394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).