3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea

C12H17N3O — CID 110491045

IUPAC3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(c2ccccc2N)CC1
InChIInChI=1S/C12H17N3O/c1-15(2)11(16)14-12(7-8-12)9-5-3-4-6-10(9)13/h3-6H,7-8,13H2,1-2H3,(H,14,16)
InChIKeyNYIXQVSPUCMFTL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.53
Rot. Bonds2

About 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea

3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea (PubChem CID 110491045) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea
PubChem CID110491045
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(c2ccccc2N)CC1
InChIInChI=1S/C12H17N3O/c1-15(2)11(16)14-12(7-8-12)9-5-3-4-6-10(9)13/h3-6H,7-8,13H2,1-2H3,(H,14,16)
InChIKeyNYIXQVSPUCMFTL-UHFFFAOYSA-N
XLogP1.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea?
The IUPAC name of 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea (CID 110491045) is 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea is CN(C)C(=O)NC1(c2ccccc2N)CC1.
What is the InChIKey of 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea?
The InChIKey is NYIXQVSPUCMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(2)11(16)14-12(7-8-12)9-5-3-4-6-10(9)13/h3-6H,7-8,13H2,1-2H3,(H,14,16).
What are the key properties of 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea?
3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea has a molecular weight of 219.29 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminophenyl)cyclopropyl]-1,1-dimethylurea is sourced from PubChem (CID 110491045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).