1-(3,3-dimethylbutyl)-3-methylurea

C8H18N2O — CID 20608645

IUPAC1-(3,3-dimethylbutyl)-3-methylurea
SMILESCNC(=O)NCCC(C)(C)C
InChIInChI=1S/C8H18N2O/c1-8(2,3)5-6-10-7(11)9-4/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyMPSVCUUTBCCALE-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.35
Rot. Bonds2

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

1-(3,3-dimethylbutyl)-3-methylurea (PubChem CID 20608645) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-methylurea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-methylurea
PubChem CID20608645
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name1-(3,3-dimethylbutyl)-3-methylurea
SMILESCNC(=O)NCCC(C)(C)C
InChIInChI=1S/C8H18N2O/c1-8(2,3)5-6-10-7(11)9-4/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyMPSVCUUTBCCALE-UHFFFAOYSA-N
XLogP1.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-methylurea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-methylurea (CID 20608645) is 1-(3,3-dimethylbutyl)-3-methylurea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-methylurea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-methylurea is CNC(=O)NCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-methylurea?
The InChIKey is MPSVCUUTBCCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-8(2,3)5-6-10-7(11)9-4/h5-6H2,1-4H3,(H2,9,10,11).
What are the key properties of 1-(3,3-dimethylbutyl)-3-methylurea?
1-(3,3-dimethylbutyl)-3-methylurea has a molecular weight of 158.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-methylurea is sourced from PubChem (CID 20608645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).