(hexylamino) propanoate

C9H19NO2 — CID 91151716

IUPAC(hexylamino) propanoate
SMILESCCCCCCNOC(=O)CC
InChIInChI=1S/C9H19NO2/c1-3-5-6-7-8-10-12-9(11)4-2/h10H,3-8H2,1-2H3
InChIKeyNOBWXMGUDZKVAQ-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.02
Rot. Bonds7

About (hexylamino) propanoate

(hexylamino) propanoate (PubChem CID 91151716) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (hexylamino) propanoate.

Molecular Properties

Compound Name(hexylamino) propanoate
PubChem CID91151716
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(hexylamino) propanoate
SMILESCCCCCCNOC(=O)CC
InChIInChI=1S/C9H19NO2/c1-3-5-6-7-8-10-12-9(11)4-2/h10H,3-8H2,1-2H3
InChIKeyNOBWXMGUDZKVAQ-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (hexylamino) propanoate?
The IUPAC name of (hexylamino) propanoate (CID 91151716) is (hexylamino) propanoate.
What is the SMILES notation for (hexylamino) propanoate?
The canonical SMILES for (hexylamino) propanoate is CCCCCCNOC(=O)CC.
What is the InChIKey of (hexylamino) propanoate?
The InChIKey is NOBWXMGUDZKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-6-7-8-10-12-9(11)4-2/h10H,3-8H2,1-2H3.
What are the key properties of (hexylamino) propanoate?
(hexylamino) propanoate has a molecular weight of 173.26 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexylamino) propanoate is sourced from PubChem (CID 91151716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).