nonyl 4-(nonylamino)butanoate

C22H45NO2 — CID 142432007

IUPACnonyl 4-(nonylamino)butanoate
SMILESCCCCCCCCCNCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-11-13-15-19-23-20-17-18-22(24)25-21-16-14-12-10-8-6-4-2/h23H,3-21H2,1-2H3
InChIKeyMANTVORMDIBMMU-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.40
Rot. Bonds20

About nonyl 4-(nonylamino)butanoate

nonyl 4-(nonylamino)butanoate (PubChem CID 142432007) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is nonyl 4-(nonylamino)butanoate.

Molecular Properties

Compound Namenonyl 4-(nonylamino)butanoate
PubChem CID142432007
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Namenonyl 4-(nonylamino)butanoate
SMILESCCCCCCCCCNCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-11-13-15-19-23-20-17-18-22(24)25-21-16-14-12-10-8-6-4-2/h23H,3-21H2,1-2H3
InChIKeyMANTVORMDIBMMU-UHFFFAOYSA-N
XLogP6.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.40
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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Related Compounds

dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
heptyl 4-(6-aminohexylamino)butanoate
CID 175415497
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
8-[(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151935733
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325

Frequently Asked Questions

What is the IUPAC name of nonyl 4-(nonylamino)butanoate?
The IUPAC name of nonyl 4-(nonylamino)butanoate (CID 142432007) is nonyl 4-(nonylamino)butanoate.
What is the SMILES notation for nonyl 4-(nonylamino)butanoate?
The canonical SMILES for nonyl 4-(nonylamino)butanoate is CCCCCCCCCNCCCC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 4-(nonylamino)butanoate?
The InChIKey is MANTVORMDIBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-3-5-7-9-11-13-15-19-23-20-17-18-22(24)25-21-16-14-12-10-8-6-4-2/h23H,3-21H2,1-2H3.
What are the key properties of nonyl 4-(nonylamino)butanoate?
nonyl 4-(nonylamino)butanoate has a molecular weight of 355.61 g/mol, XLogP of 6.40, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-(nonylamino)butanoate is sourced from PubChem (CID 142432007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).