(nonylamino) butanoate

C13H27NO2 — CID 167224180

IUPAC(nonylamino) butanoate
SMILESCCCCCCCCCNOC(=O)CCC
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-8-9-10-12-14-16-13(15)11-4-2/h14H,3-12H2,1-2H3
InChIKeyHRUKBSWLPQMAMR-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.58
Rot. Bonds11

About (nonylamino) butanoate

(nonylamino) butanoate (PubChem CID 167224180) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (nonylamino) butanoate.

Molecular Properties

Compound Name(nonylamino) butanoate
PubChem CID167224180
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(nonylamino) butanoate
SMILESCCCCCCCCCNOC(=O)CCC
InChIInChI=1S/C13H27NO2/c1-3-5-6-7-8-9-10-12-14-16-13(15)11-4-2/h14H,3-12H2,1-2H3
InChIKeyHRUKBSWLPQMAMR-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.58
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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Related Compounds

(hexylamino) octanoate
CID 174754807
(dodecylamino) octanoate
CID 175102615
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
(2-aminoethylamino) octadecanoate
CID 87496709
bis(butylamino) propanedioate
CID 175326420
ethylamino decanoate
CID 151278124
propylamino pentanoate;hydrochloride
CID 175097669
(pentylamino) acetate
CID 87721742
calcium;hydride;(octadecylamino) acetate
CID 174640254
bis(hexylamino) (Z)-but-2-enedioate
CID 174812524
[2-(diethylamino)ethylamino] octadecanoate
CID 175474278
N-hydroperoxynonan-1-amine
CID 173164442

Frequently Asked Questions

What is the IUPAC name of (nonylamino) butanoate?
The IUPAC name of (nonylamino) butanoate (CID 167224180) is (nonylamino) butanoate.
What is the SMILES notation for (nonylamino) butanoate?
The canonical SMILES for (nonylamino) butanoate is CCCCCCCCCNOC(=O)CCC.
What is the InChIKey of (nonylamino) butanoate?
The InChIKey is HRUKBSWLPQMAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-6-7-8-9-10-12-14-16-13(15)11-4-2/h14H,3-12H2,1-2H3.
What are the key properties of (nonylamino) butanoate?
(nonylamino) butanoate has a molecular weight of 229.36 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (nonylamino) butanoate is sourced from PubChem (CID 167224180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).