3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea

C11H25N3O2 — CID 83116818

IUPAC3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
SMILESCCC(C)(CO)CNCCNC(=O)N(C)C
InChIInChI=1S/C11H25N3O2/c1-5-11(2,9-15)8-12-6-7-13-10(16)14(3)4/h12,15H,5-9H2,1-4H3,(H,13,16)
InChIKeyNUBBJCGXIQSWCY-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.26
Rot. Bonds7

About 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea

3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea (PubChem CID 83116818) has the molecular formula C11H25N3O2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
PubChem CID83116818
Molecular FormulaC11H25N3O2
Molecular Weight231.34 g/mol
Exact Mass231.19
IUPAC Name3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
SMILESCCC(C)(CO)CNCCNC(=O)N(C)C
InChIInChI=1S/C11H25N3O2/c1-5-11(2,9-15)8-12-6-7-13-10(16)14(3)4/h12,15H,5-9H2,1-4H3,(H,13,16)
InChIKeyNUBBJCGXIQSWCY-UHFFFAOYSA-N
XLogP0.26
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea (CID 83116818) is 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea is CCC(C)(CO)CNCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea?
The InChIKey is NUBBJCGXIQSWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2/c1-5-11(2,9-15)8-12-6-7-13-10(16)14(3)4/h12,15H,5-9H2,1-4H3,(H,13,16).
What are the key properties of 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea?
3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea has a molecular weight of 231.34 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).