2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate

C17H36N2O2 — CID 139375879

IUPAC2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate
SMILESCCCCCCC(C)(CCC)N(C)CCOC(=O)CCN
InChIInChI=1S/C17H36N2O2/c1-5-7-8-9-12-17(3,11-6-2)19(4)14-15-21-16(20)10-13-18/h5-15,18H2,1-4H3
InChIKeyDUQVGEHGQXPMNL-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.34
Rot. Bonds13

About 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate

2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate (PubChem CID 139375879) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate.

Molecular Properties

Compound Name2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate
PubChem CID139375879
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate
SMILESCCCCCCC(C)(CCC)N(C)CCOC(=O)CCN
InChIInChI=1S/C17H36N2O2/c1-5-7-8-9-12-17(3,11-6-2)19(4)14-15-21-16(20)10-13-18/h5-15,18H2,1-4H3
InChIKeyDUQVGEHGQXPMNL-UHFFFAOYSA-N
XLogP3.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.34
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

octyl 3-aminopropanoate;hydrochloride
CID 173393352
octadecyl 4,4-dimethylpentanoate
CID 174604601
dihexyl 6-amino-6-(5-aminopentyl)undecanedioate
CID 175790808
2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
CID 170351919
4-aminobutyl decanoate
CID 57039982
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
2-[ethyl(methyl)amino]ethyl 3-aminopropanoate
CID 89304137
(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate
CID 178167149
decyl 6,6-dimethylheptanoate
CID 141285002
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
2-[methyl(2-methylheptan-2-yl)amino]ethyl prop-2-enoate
CID 89177334

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate?
The IUPAC name of 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate (CID 139375879) is 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate.
What is the SMILES notation for 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate?
The canonical SMILES for 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate is CCCCCCC(C)(CCC)N(C)CCOC(=O)CCN.
What is the InChIKey of 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate?
The InChIKey is DUQVGEHGQXPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-5-7-8-9-12-17(3,11-6-2)19(4)14-15-21-16(20)10-13-18/h5-15,18H2,1-4H3.
What are the key properties of 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate?
2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate has a molecular weight of 300.49 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4-methyldecan-4-yl)amino]ethyl 3-aminopropanoate is sourced from PubChem (CID 139375879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).