1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea

C8H16N2O2 — CID 163423757

IUPAC1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea
SMILESCC(C)CNC(=O)NCC1CO1
InChIInChI=1S/C8H16N2O2/c1-6(2)3-9-8(11)10-4-7-5-12-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyAKSJTTWKULBVJI-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.34
Rot. Bonds4

About 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea

1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea (PubChem CID 163423757) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea
PubChem CID163423757
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea
SMILESCC(C)CNC(=O)NCC1CO1
InChIInChI=1S/C8H16N2O2/c1-6(2)3-9-8(11)10-4-7-5-12-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyAKSJTTWKULBVJI-UHFFFAOYSA-N
XLogP0.34
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-1,3-bis(oxiran-2-ylmethyl)urea
CID 18350061
Oxiran-2-ylmethylurea
CID 18380130
1,3-Bis(oxiran-2-ylmethyl)urea
CID 20331550
1-Ethyl-3-(2-propan-2-yloxyethyl)urea
CID 57832490
1-(2-Methoxypropyl)-3-methylurea
CID 58758816
1-(2-Methylbutyl)-3-(oxiran-2-ylmethyl)urea
CID 89092300
3-Ethyl-1,1-bis(oxiran-2-ylmethyl)urea
CID 90100578
1-(2-Methoxypropyl)-3-propan-2-ylurea
CID 102697401
1-(3-Methylbutyl)-3-(2-propan-2-yloxyethyl)urea
CID 110416687
1-(2-Methylpropyl)-3-(2-propan-2-yloxyethyl)urea
CID 110610404
1-Ethyl-3-[2-(2-methylpropoxy)ethyl]urea
CID 115588368
1-(2-Ethoxypropyl)-3-methylurea
CID 115660945

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea?
The IUPAC name of 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea (CID 163423757) is 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea?
The canonical SMILES for 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea is CC(C)CNC(=O)NCC1CO1.
What is the InChIKey of 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea?
The InChIKey is AKSJTTWKULBVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(2)3-9-8(11)10-4-7-5-12-7/h6-7H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea?
1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea has a molecular weight of 172.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(oxiran-2-ylmethyl)urea is sourced from PubChem (CID 163423757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).