3-(butylamino)propyl propanoate

C10H21NO2 — CID 82532356

IUPAC3-(butylamino)propyl propanoate
SMILESCCCCNCCCOC(=O)CC
InChIInChI=1S/C10H21NO2/c1-3-5-7-11-8-6-9-13-10(12)4-2/h11H,3-9H2,1-2H3
InChIKeyKXILHYNVBAPIEG-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.72
Rot. Bonds8

About 3-(butylamino)propyl propanoate

3-(butylamino)propyl propanoate (PubChem CID 82532356) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-(butylamino)propyl propanoate.

Molecular Properties

Compound Name3-(butylamino)propyl propanoate
PubChem CID82532356
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-(butylamino)propyl propanoate
SMILESCCCCNCCCOC(=O)CC
InChIInChI=1S/C10H21NO2/c1-3-5-7-11-8-6-9-13-10(12)4-2/h11H,3-9H2,1-2H3
InChIKeyKXILHYNVBAPIEG-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.72
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

2-(hexadecylamino)ethyl propanoate
CID 174467730
3-(butylamino)propyl acetate
CID 82532357
pentyl propanoate;hydrofluoride
CID 174645674
3-[4-(dimethylamino)butylamino]propyl pentanoate
CID 174293227
(pentylamino)methyl propanoate
CID 141341777
propyl 2-(butylamino)acetate
CID 118604269
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
3-(2-phenylethylamino)propyl propanoate
CID 82532105
14-propanoyloxytetradecyl propanoate
CID 100931915
butyl acetate;butyl propanoate
CID 146454532
3-(ethylamino)propyl octadecanoate
CID 157471077

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)propyl propanoate?
The IUPAC name of 3-(butylamino)propyl propanoate (CID 82532356) is 3-(butylamino)propyl propanoate.
What is the SMILES notation for 3-(butylamino)propyl propanoate?
The canonical SMILES for 3-(butylamino)propyl propanoate is CCCCNCCCOC(=O)CC.
What is the InChIKey of 3-(butylamino)propyl propanoate?
The InChIKey is KXILHYNVBAPIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-5-7-11-8-6-9-13-10(12)4-2/h11H,3-9H2,1-2H3.
What are the key properties of 3-(butylamino)propyl propanoate?
3-(butylamino)propyl propanoate has a molecular weight of 187.28 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)propyl propanoate is sourced from PubChem (CID 82532356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).