3-(4,4-dimethylpentyl)-1,1-dimethylurea

C10H22N2O — CID 59257776

IUPAC3-(4,4-dimethylpentyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCCCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-6-8-11-9(13)12(4)5/h6-8H2,1-5H3,(H,11,13)
InChIKeyAUFNXOOKAMYYDD-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.08
Rot. Bonds3

About 3-(4,4-dimethylpentyl)-1,1-dimethylurea

3-(4,4-dimethylpentyl)-1,1-dimethylurea (PubChem CID 59257776) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-1,1-dimethylurea
PubChem CID59257776
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name3-(4,4-dimethylpentyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCCCC(C)(C)C
InChIInChI=1S/C10H22N2O/c1-10(2,3)7-6-8-11-9(13)12(4)5/h6-8H2,1-5H3,(H,11,13)
InChIKeyAUFNXOOKAMYYDD-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-(1,1,3,3-tetramethyl-butyl)-urea
CID 11139699
N-Cyclohexyl-N'-(1,2,2-trimethylpropyl)urea
CID 4610951
5-Methyl-5-(2-methylpropyl)-1,3-diazinan-2-one
CID 257063
Isohexylharnstoff
CID 20600822
N,N'-Dipentylurea
CID 12660908
N-butyl-3,5-dimethyl-1-piperidinecarboxamide
CID 2926433
1-(Cyclopropylmethyl)-3-(3,3-dimethylbutyl)-1-ethylurea
CID 71876484
1-Ethyl-3-pentylurea
CID 3032107
3,3-Dimethylbutylurea
CID 20317149
1,1-Dimethyl-3-(3-methylbutyl)urea
CID 19801237
3-Hexyl-1,1-dimethylurea
CID 19915615
1,1-Dimethyl-3-pentylurea
CID 21064410

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-1,1-dimethylurea?
The IUPAC name of 3-(4,4-dimethylpentyl)-1,1-dimethylurea (CID 59257776) is 3-(4,4-dimethylpentyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-1,1-dimethylurea?
The canonical SMILES for 3-(4,4-dimethylpentyl)-1,1-dimethylurea is CN(C)C(=O)NCCCC(C)(C)C.
What is the InChIKey of 3-(4,4-dimethylpentyl)-1,1-dimethylurea?
The InChIKey is AUFNXOOKAMYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-10(2,3)7-6-8-11-9(13)12(4)5/h6-8H2,1-5H3,(H,11,13).
What are the key properties of 3-(4,4-dimethylpentyl)-1,1-dimethylurea?
3-(4,4-dimethylpentyl)-1,1-dimethylurea has a molecular weight of 186.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-1,1-dimethylurea is sourced from PubChem (CID 59257776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).