methyl 3-[4-aminobutyl(methyl)amino]propanoate

C9H20N2O2 — CID 63380446

IUPACmethyl 3-[4-aminobutyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)CCCCN
InChIInChI=1S/C9H20N2O2/c1-11(7-4-3-6-10)8-5-9(12)13-2/h3-8,10H2,1-2H3
InChIKeyWOQOGQCNGDWMQG-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.22
Rot. Bonds7

About methyl 3-[4-aminobutyl(methyl)amino]propanoate

methyl 3-[4-aminobutyl(methyl)amino]propanoate (PubChem CID 63380446) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl 3-[4-aminobutyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-aminobutyl(methyl)amino]propanoate
PubChem CID63380446
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namemethyl 3-[4-aminobutyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)CCCCN
InChIInChI=1S/C9H20N2O2/c1-11(7-4-3-6-10)8-5-9(12)13-2/h3-8,10H2,1-2H3
InChIKeyWOQOGQCNGDWMQG-UHFFFAOYSA-N
XLogP0.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.22
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 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 10-aminodecanoate
CID 10655700
3-[4-aminobutyl(methyl)amino]-N-methylpropanamide
CID 106914832
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
ethane;methyl 8-[methyl-(8-oxo-8-propoxyoctyl)amino]octanoate
CID 164554494
N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
methyl 2-[5-aminopentyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63383203
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
methyl 6-[3-aminopropyl(butyl)amino]hexanoate
CID 89208280

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-aminobutyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[4-aminobutyl(methyl)amino]propanoate (CID 63380446) is methyl 3-[4-aminobutyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-aminobutyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-aminobutyl(methyl)amino]propanoate is COC(=O)CCN(C)CCCCN.
What is the InChIKey of methyl 3-[4-aminobutyl(methyl)amino]propanoate?
The InChIKey is WOQOGQCNGDWMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-11(7-4-3-6-10)8-5-9(12)13-2/h3-8,10H2,1-2H3.
What are the key properties of methyl 3-[4-aminobutyl(methyl)amino]propanoate?
methyl 3-[4-aminobutyl(methyl)amino]propanoate has a molecular weight of 188.27 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-aminobutyl(methyl)amino]propanoate is sourced from PubChem (CID 63380446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).