1,3-bis(2,2-dimethylpropyl)-1-methylurea

C12H26N2O — CID 110669430

IUPAC1,3-bis(2,2-dimethylpropyl)-1-methylurea
SMILESCN(CC(C)(C)C)C(=O)NCC(C)(C)C
InChIInChI=1S/C12H26N2O/c1-11(2,3)8-13-10(15)14(7)9-12(4,5)6/h8-9H2,1-7H3,(H,13,15)
InChIKeyLJEHJCFTMUVTFF-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.72
Rot. Bonds2

About 1,3-bis(2,2-dimethylpropyl)-1-methylurea

1,3-bis(2,2-dimethylpropyl)-1-methylurea (PubChem CID 110669430) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,3-bis(2,2-dimethylpropyl)-1-methylurea.

Molecular Properties

Compound Name1,3-bis(2,2-dimethylpropyl)-1-methylurea
PubChem CID110669430
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1,3-bis(2,2-dimethylpropyl)-1-methylurea
SMILESCN(CC(C)(C)C)C(=O)NCC(C)(C)C
InChIInChI=1S/C12H26N2O/c1-11(2,3)8-13-10(15)14(7)9-12(4,5)6/h8-9H2,1-7H3,(H,13,15)
InChIKeyLJEHJCFTMUVTFF-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-dimethylpropyl)-1-methylurea?
The IUPAC name of 1,3-bis(2,2-dimethylpropyl)-1-methylurea (CID 110669430) is 1,3-bis(2,2-dimethylpropyl)-1-methylurea.
What is the SMILES notation for 1,3-bis(2,2-dimethylpropyl)-1-methylurea?
The canonical SMILES for 1,3-bis(2,2-dimethylpropyl)-1-methylurea is CN(CC(C)(C)C)C(=O)NCC(C)(C)C.
What is the InChIKey of 1,3-bis(2,2-dimethylpropyl)-1-methylurea?
The InChIKey is LJEHJCFTMUVTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-11(2,3)8-13-10(15)14(7)9-12(4,5)6/h8-9H2,1-7H3,(H,13,15).
What are the key properties of 1,3-bis(2,2-dimethylpropyl)-1-methylurea?
1,3-bis(2,2-dimethylpropyl)-1-methylurea has a molecular weight of 214.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-dimethylpropyl)-1-methylurea is sourced from PubChem (CID 110669430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).