methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate

C14H31N3O2 — CID 103190970

IUPACmethyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate
SMILESCCCNC(CN(CC)C(C)CN(C)C)C(=O)OC
InChIInChI=1S/C14H31N3O2/c1-7-9-15-13(14(18)19-6)11-17(8-2)12(3)10-16(4)5/h12-13,15H,7-11H2,1-6H3
InChIKeyYFEMZSRFTCHBDO-UHFFFAOYSA-N
MW273.42 g/mol
LogP0.80
Rot. Bonds10

About methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate

methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate (PubChem CID 103190970) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate
PubChem CID103190970
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Namemethyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate
SMILESCCCNC(CN(CC)C(C)CN(C)C)C(=O)OC
InChIInChI=1S/C14H31N3O2/c1-7-9-15-13(14(18)19-6)11-17(8-2)12(3)10-16(4)5/h12-13,15H,7-11H2,1-6H3
InChIKeyYFEMZSRFTCHBDO-UHFFFAOYSA-N
XLogP0.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate?
The IUPAC name of methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate (CID 103190970) is methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate is CCCNC(CN(CC)C(C)CN(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate?
The InChIKey is YFEMZSRFTCHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-7-9-15-13(14(18)19-6)11-17(8-2)12(3)10-16(4)5/h12-13,15H,7-11H2,1-6H3.
What are the key properties of methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate?
methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate has a molecular weight of 273.42 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(dimethylamino)propan-2-yl-ethylamino]-2-(propylamino)propanoate is sourced from PubChem (CID 103190970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).