1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea

C13H30N4O3 — CID 20663363

IUPAC1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea
SMILESCC(N)COCC(C)NC(=O)NC(C)COCC(C)N
InChIInChI=1S/C13H30N4O3/c1-9(14)5-19-7-11(3)16-13(18)17-12(4)8-20-6-10(2)15/h9-12H,5-8,14-15H2,1-4H3,(H2,16,17,18)
InChIKeyKGNKJYCBTOTHCO-UHFFFAOYSA-N
MW290.41 g/mol
LogP-0.21
Rot. Bonds10

About 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea

1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea (PubChem CID 20663363) has the molecular formula C13H30N4O3 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea
PubChem CID20663363
Molecular FormulaC13H30N4O3
Molecular Weight290.41 g/mol
Exact Mass290.23
IUPAC Name1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea
SMILESCC(N)COCC(C)NC(=O)NC(C)COCC(C)N
InChIInChI=1S/C13H30N4O3/c1-9(14)5-19-7-11(3)16-13(18)17-12(4)8-20-6-10(2)15/h9-12H,5-8,14-15H2,1-4H3,(H2,16,17,18)
InChIKeyKGNKJYCBTOTHCO-UHFFFAOYSA-N
XLogP-0.21
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea?
The IUPAC name of 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea (CID 20663363) is 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea.
What is the SMILES notation for 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea?
The canonical SMILES for 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea is CC(N)COCC(C)NC(=O)NC(C)COCC(C)N.
What is the InChIKey of 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea?
The InChIKey is KGNKJYCBTOTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3/c1-9(14)5-19-7-11(3)16-13(18)17-12(4)8-20-6-10(2)15/h9-12H,5-8,14-15H2,1-4H3,(H2,16,17,18).
What are the key properties of 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea?
1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea has a molecular weight of 290.41 g/mol, XLogP of -0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(2-aminopropoxy)propan-2-yl]urea is sourced from PubChem (CID 20663363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).