1-(3,3-dimethylbutyl)-1,3,3-trimethylurea

C10H22N2O — CID 59465499

IUPAC1-(3,3-dimethylbutyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-8-12(6)9(13)11(4)5/h7-8H2,1-6H3
InChIKeyLMBXDNJXIJBNIJ-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.04
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea

1-(3,3-dimethylbutyl)-1,3,3-trimethylurea (PubChem CID 59465499) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-1,3,3-trimethylurea
PubChem CID59465499
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name1-(3,3-dimethylbutyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-8-12(6)9(13)11(4)5/h7-8H2,1-6H3
InChIKeyLMBXDNJXIJBNIJ-UHFFFAOYSA-N
XLogP2.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea?
The IUPAC name of 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea (CID 59465499) is 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea is CN(C)C(=O)N(C)CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea?
The InChIKey is LMBXDNJXIJBNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-10(2,3)7-8-12(6)9(13)11(4)5/h7-8H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea?
1-(3,3-dimethylbutyl)-1,3,3-trimethylurea has a molecular weight of 186.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-1,3,3-trimethylurea is sourced from PubChem (CID 59465499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).