1-(4-amino-2,2-dimethylbutyl)-3-phenylurea

C13H21N3O — CID 106141235

IUPAC1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
SMILESCC(C)(CCN)CNC(=O)Nc1ccccc1
InChIInChI=1S/C13H21N3O/c1-13(2,8-9-14)10-15-12(17)16-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyOCOLYHIFTBEBHQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.18
Rot. Bonds5

About 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea

1-(4-amino-2,2-dimethylbutyl)-3-phenylurea (PubChem CID 106141235) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
PubChem CID106141235
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
SMILESCC(C)(CCN)CNC(=O)Nc1ccccc1
InChIInChI=1S/C13H21N3O/c1-13(2,8-9-14)10-15-12(17)16-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyOCOLYHIFTBEBHQ-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-amino-2,2-dimethylpentyl)-3-phenylurea
CID 114149047
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
1-(2,2-dimethyl-4-phenylpent-4-enyl)-3-phenylurea
CID 146169849
6-amino-4,4-dimethyl-N-phenylhexanamide
CID 65292724
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
N-(2-hydroxy-2-methylpropyl)-2-(phenylcarbamoylamino)acetamide
CID 65109810
1-[2-(2-hydroxypropylamino)-2-methylpropyl]-3-phenylurea
CID 173411777
1-(2-chloropropyl)-3-phenylurea
CID 70181020
1-(3-acetylphenyl)-3-(4-methoxy-2,2-dimethylbutyl)urea
CID 104625314
1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
CID 58790058
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea?
The IUPAC name of 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea (CID 106141235) is 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea.
What is the SMILES notation for 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea?
The canonical SMILES for 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea is CC(C)(CCN)CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea?
The InChIKey is OCOLYHIFTBEBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,8-9-14)10-15-12(17)16-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea?
1-(4-amino-2,2-dimethylbutyl)-3-phenylurea has a molecular weight of 235.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,2-dimethylbutyl)-3-phenylurea is sourced from PubChem (CID 106141235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).