1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea

C12H26N2O — CID 20706493

IUPAC1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea
SMILESCC(C)C(C)(C)CCCNC(=O)N(C)C
InChIInChI=1S/C12H26N2O/c1-10(2)12(3,4)8-7-9-13-11(15)14(5)6/h10H,7-9H2,1-6H3,(H,13,15)
InChIKeyUMYNUIYMQXKFAH-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.72
Rot. Bonds5

About 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea

1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea (PubChem CID 20706493) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea
PubChem CID20706493
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea
SMILESCC(C)C(C)(C)CCCNC(=O)N(C)C
InChIInChI=1S/C12H26N2O/c1-10(2)12(3,4)8-7-9-13-11(15)14(5)6/h10H,7-9H2,1-6H3,(H,13,15)
InChIKeyUMYNUIYMQXKFAH-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Ethylhexyl)urea
CID 533894
3-[[3-[(Diethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-diethylurea
CID 4279105
5-Butyl-5-ethyl-1,3-diazepan-2-one
CID 91004205
1-[(2,2,3,3-Tetramethylcyclopropyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 116656650
5-Methylheptylurea
CID 152482036
[3-[(Carbamoylamino)methyl]-2,2-dimethylcyclobutyl]methylurea
CID 4279103
3-[[3-[(Dimethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-dimethylurea
CID 24072575
1-(Cyclohexylmethyl)-3-methylurea
CID 10942882
1-(2-Ethylbutyl)-3-hexylurea
CID 11264674
3,3-Diethyl-N-methylpiperidine-1-carboxamide
CID 13106468
N-Butyl-3,3-diethylpiperidine-1-carboxamide
CID 13141774
N,N'-Bis(2-ethylhexyl)urea
CID 17799922

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea?
The IUPAC name of 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea (CID 20706493) is 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea is CC(C)C(C)(C)CCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea?
The InChIKey is UMYNUIYMQXKFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-10(2)12(3,4)8-7-9-13-11(15)14(5)6/h10H,7-9H2,1-6H3,(H,13,15).
What are the key properties of 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea?
1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea has a molecular weight of 214.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4,4,5-trimethylhexyl)urea is sourced from PubChem (CID 20706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).