1-butan-2-yl-3-(2-methylpropyl)urea

C9H20N2O — CID 10749729

IUPAC1-butan-2-yl-3-(2-methylpropyl)urea
SMILESCCC(C)NC(=O)NCC(C)C
InChIInChI=1S/C9H20N2O/c1-5-8(4)11-9(12)10-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,10,11,12)
InChIKeyJBQQJYUVEVJKKI-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.74
Rot. Bonds4

About 1-butan-2-yl-3-(2-methylpropyl)urea

1-butan-2-yl-3-(2-methylpropyl)urea (PubChem CID 10749729) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-methylpropyl)urea
PubChem CID10749729
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-butan-2-yl-3-(2-methylpropyl)urea
SMILESCCC(C)NC(=O)NCC(C)C
InChIInChI=1S/C9H20N2O/c1-5-8(4)11-9(12)10-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,10,11,12)
InChIKeyJBQQJYUVEVJKKI-UHFFFAOYSA-N
XLogP1.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-methylpropyl)urea?
The IUPAC name of 1-butan-2-yl-3-(2-methylpropyl)urea (CID 10749729) is 1-butan-2-yl-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(2-methylpropyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(2-methylpropyl)urea is CCC(C)NC(=O)NCC(C)C.
What is the InChIKey of 1-butan-2-yl-3-(2-methylpropyl)urea?
The InChIKey is JBQQJYUVEVJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-5-8(4)11-9(12)10-6-7(2)3/h7-8H,5-6H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-3-(2-methylpropyl)urea?
1-butan-2-yl-3-(2-methylpropyl)urea has a molecular weight of 172.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-methylpropyl)urea is sourced from PubChem (CID 10749729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).