3-[4-(dimethylamino)butylamino]propyl pentanoate

C14H30N2O2 — CID 174293227

IUPAC3-[4-(dimethylamino)butylamino]propyl pentanoate
SMILESCCCCC(=O)OCCCNCCCCN(C)C
InChIInChI=1S/C14H30N2O2/c1-4-5-9-14(17)18-13-8-11-15-10-6-7-12-16(2)3/h15H,4-13H2,1-3H3
InChIKeyHXGIKFWHAYVONK-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.04
Rot. Bonds12

About 3-[4-(dimethylamino)butylamino]propyl pentanoate

3-[4-(dimethylamino)butylamino]propyl pentanoate (PubChem CID 174293227) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylamino]propyl pentanoate.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylamino]propyl pentanoate
PubChem CID174293227
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name3-[4-(dimethylamino)butylamino]propyl pentanoate
SMILESCCCCC(=O)OCCCNCCCCN(C)C
InChIInChI=1S/C14H30N2O2/c1-4-5-9-14(17)18-13-8-11-15-10-6-7-12-16(2)3/h15H,4-13H2,1-3H3
InChIKeyHXGIKFWHAYVONK-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(dimethylamino)butanoate
CID 89434908
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
3-(butylamino)propyl propanoate
CID 82532356
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
3-(ethylamino)propyl octadecanoate
CID 157471077
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
heptyl 4-(6-aminohexylamino)butanoate
CID 175415497
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butylamino]propyl pentanoate?
The IUPAC name of 3-[4-(dimethylamino)butylamino]propyl pentanoate (CID 174293227) is 3-[4-(dimethylamino)butylamino]propyl pentanoate.
What is the SMILES notation for 3-[4-(dimethylamino)butylamino]propyl pentanoate?
The canonical SMILES for 3-[4-(dimethylamino)butylamino]propyl pentanoate is CCCCC(=O)OCCCNCCCCN(C)C.
What is the InChIKey of 3-[4-(dimethylamino)butylamino]propyl pentanoate?
The InChIKey is HXGIKFWHAYVONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-4-5-9-14(17)18-13-8-11-15-10-6-7-12-16(2)3/h15H,4-13H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)butylamino]propyl pentanoate?
3-[4-(dimethylamino)butylamino]propyl pentanoate has a molecular weight of 258.41 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylamino]propyl pentanoate is sourced from PubChem (CID 174293227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).