benzyl 6-aminohexanoate

C13H19NO2 — CID 3484395

IUPACbenzyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,14H2
InChIKeyHTJFVAIXONBPGF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.25
Rot. Bonds7

About benzyl 6-aminohexanoate

benzyl 6-aminohexanoate (PubChem CID 3484395) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzyl 6-aminohexanoate.

Molecular Properties

Compound Namebenzyl 6-aminohexanoate
PubChem CID3484395
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,14H2
InChIKeyHTJFVAIXONBPGF-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-aminohexanoate?
The IUPAC name of benzyl 6-aminohexanoate (CID 3484395) is benzyl 6-aminohexanoate.
What is the SMILES notation for benzyl 6-aminohexanoate?
The canonical SMILES for benzyl 6-aminohexanoate is NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-aminohexanoate?
The InChIKey is HTJFVAIXONBPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,14H2.
What are the key properties of benzyl 6-aminohexanoate?
benzyl 6-aminohexanoate has a molecular weight of 221.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-aminohexanoate is sourced from PubChem (CID 3484395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).