methyl 2-[3-(diethylamino)propylamino]butanoate

C12H26N2O2 — CID 115352179

IUPACmethyl 2-[3-(diethylamino)propylamino]butanoate
SMILESCCC(NCCCN(CC)CC)C(=O)OC
InChIInChI=1S/C12H26N2O2/c1-5-11(12(15)16-4)13-9-8-10-14(6-2)7-3/h11,13H,5-10H2,1-4H3
InChIKeyFORBTPPNRXXMAB-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.26
Rot. Bonds9

About methyl 2-[3-(diethylamino)propylamino]butanoate

methyl 2-[3-(diethylamino)propylamino]butanoate (PubChem CID 115352179) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 2-[3-(diethylamino)propylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[3-(diethylamino)propylamino]butanoate
PubChem CID115352179
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Namemethyl 2-[3-(diethylamino)propylamino]butanoate
SMILESCCC(NCCCN(CC)CC)C(=O)OC
InChIInChI=1S/C12H26N2O2/c1-5-11(12(15)16-4)13-9-8-10-14(6-2)7-3/h11,13H,5-10H2,1-4H3
InChIKeyFORBTPPNRXXMAB-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.26
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

methyl 2-cyclopropyl-2-[3-(diethylamino)propylamino]acetate
CID 103234575
3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
methyl 2-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoate
CID 5184575
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
(2S)-2-amino-N-[3-(diethylamino)propyl]butanamide
CID 79025244
methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate
CID 102996557
methyl 2-[3-(cyclopropylmethoxy)propylamino]butanoate
CID 115352329
methyl 2-(pent-3-ynylamino)butanoate
CID 116642807
3-[3-(diethylamino)propyl-ethylamino]-2-(propylamino)propanamide
CID 102996641
methyl 4-[butyl(ethyl)amino]-2-(methylamino)butanoate
CID 63028145
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
ethyl 2-[2-(diethylamino)ethylamino]pentanoate
CID 54890434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(diethylamino)propylamino]butanoate?
The IUPAC name of methyl 2-[3-(diethylamino)propylamino]butanoate (CID 115352179) is methyl 2-[3-(diethylamino)propylamino]butanoate.
What is the SMILES notation for methyl 2-[3-(diethylamino)propylamino]butanoate?
The canonical SMILES for methyl 2-[3-(diethylamino)propylamino]butanoate is CCC(NCCCN(CC)CC)C(=O)OC.
What is the InChIKey of methyl 2-[3-(diethylamino)propylamino]butanoate?
The InChIKey is FORBTPPNRXXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-5-11(12(15)16-4)13-9-8-10-14(6-2)7-3/h11,13H,5-10H2,1-4H3.
What are the key properties of methyl 2-[3-(diethylamino)propylamino]butanoate?
methyl 2-[3-(diethylamino)propylamino]butanoate has a molecular weight of 230.35 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(diethylamino)propylamino]butanoate is sourced from PubChem (CID 115352179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).