2-(3,3-dimethylbutylamino)ethylurea

C9H21N3O — CID 83109796

IUPAC2-(3,3-dimethylbutylamino)ethylurea
SMILESCC(C)(C)CCNCCNC(N)=O
InChIInChI=1S/C9H21N3O/c1-9(2,3)4-5-11-6-7-12-8(10)13/h11H,4-7H2,1-3H3,(H3,10,12,13)
InChIKeyXKXGKTWZMSCQDC-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.68
Rot. Bonds5

About 2-(3,3-dimethylbutylamino)ethylurea

2-(3,3-dimethylbutylamino)ethylurea (PubChem CID 83109796) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)ethylurea.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)ethylurea
PubChem CID83109796
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-(3,3-dimethylbutylamino)ethylurea
SMILESCC(C)(C)CCNCCNC(N)=O
InChIInChI=1S/C9H21N3O/c1-9(2,3)4-5-11-6-7-12-8(10)13/h11H,4-7H2,1-3H3,(H3,10,12,13)
InChIKeyXKXGKTWZMSCQDC-UHFFFAOYSA-N
XLogP0.68
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-(3,3-dimethylbutylamino)ethylurea?
The IUPAC name of 2-(3,3-dimethylbutylamino)ethylurea (CID 83109796) is 2-(3,3-dimethylbutylamino)ethylurea.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)ethylurea?
The canonical SMILES for 2-(3,3-dimethylbutylamino)ethylurea is CC(C)(C)CCNCCNC(N)=O.
What is the InChIKey of 2-(3,3-dimethylbutylamino)ethylurea?
The InChIKey is XKXGKTWZMSCQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-9(2,3)4-5-11-6-7-12-8(10)13/h11H,4-7H2,1-3H3,(H3,10,12,13).
What are the key properties of 2-(3,3-dimethylbutylamino)ethylurea?
2-(3,3-dimethylbutylamino)ethylurea has a molecular weight of 187.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)ethylurea is sourced from PubChem (CID 83109796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).