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

C9H20N2O — CID 20608653

IUPAC1-(4,4-dimethylpentyl)-3-methylurea
SMILESCNC(=O)NCCCC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-9(2,3)6-5-7-11-8(12)10-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeySBXVMACEENFBKZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.74
Rot. Bonds3

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

1-(4,4-dimethylpentyl)-3-methylurea (PubChem CID 20608653) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-methylurea.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-methylurea
PubChem CID20608653
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-(4,4-dimethylpentyl)-3-methylurea
SMILESCNC(=O)NCCCC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-9(2,3)6-5-7-11-8(12)10-4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeySBXVMACEENFBKZ-UHFFFAOYSA-N
XLogP1.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-methylurea?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-methylurea (CID 20608653) is 1-(4,4-dimethylpentyl)-3-methylurea.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-methylurea?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-methylurea is CNC(=O)NCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-methylurea?
The InChIKey is SBXVMACEENFBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-9(2,3)6-5-7-11-8(12)10-4/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-(4,4-dimethylpentyl)-3-methylurea?
1-(4,4-dimethylpentyl)-3-methylurea has a molecular weight of 172.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-methylurea is sourced from PubChem (CID 20608653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).