[4-(3,3-dimethylbutylamino)phenyl]urea

C13H21N3O — CID 62950395

IUPAC[4-(3,3-dimethylbutylamino)phenyl]urea
SMILESCC(C)(C)CCNc1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H21N3O/c1-13(2,3)8-9-15-10-4-6-11(7-5-10)16-12(14)17/h4-7,15H,8-9H2,1-3H3,(H3,14,16,17)
InChIKeyOPWPMJNGABOPRE-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.03
Rot. Bonds4

About [4-(3,3-dimethylbutylamino)phenyl]urea

[4-(3,3-dimethylbutylamino)phenyl]urea (PubChem CID 62950395) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is [4-(3,3-dimethylbutylamino)phenyl]urea.

Molecular Properties

Compound Name[4-(3,3-dimethylbutylamino)phenyl]urea
PubChem CID62950395
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name[4-(3,3-dimethylbutylamino)phenyl]urea
SMILESCC(C)(C)CCNc1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H21N3O/c1-13(2,3)8-9-15-10-4-6-11(7-5-10)16-12(14)17/h4-7,15H,8-9H2,1-3H3,(H3,14,16,17)
InChIKeyOPWPMJNGABOPRE-UHFFFAOYSA-N
XLogP3.03
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(propylamino)phenyl]urea
CID 43745026
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001
[4-(2-ethylbutylamino)phenyl]urea
CID 43744912
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
4-(carbamoylamino)-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115969000
N-[3-(3,3-dimethylbutylamino)-4-fluorophenyl]acetamide
CID 62966369
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
CID 65025573
[4-(benzylamino)phenyl]urea
CID 43744943
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylbutylamino)phenyl]urea?
The IUPAC name of [4-(3,3-dimethylbutylamino)phenyl]urea (CID 62950395) is [4-(3,3-dimethylbutylamino)phenyl]urea.
What is the SMILES notation for [4-(3,3-dimethylbutylamino)phenyl]urea?
The canonical SMILES for [4-(3,3-dimethylbutylamino)phenyl]urea is CC(C)(C)CCNc1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-(3,3-dimethylbutylamino)phenyl]urea?
The InChIKey is OPWPMJNGABOPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)8-9-15-10-4-6-11(7-5-10)16-12(14)17/h4-7,15H,8-9H2,1-3H3,(H3,14,16,17).
What are the key properties of [4-(3,3-dimethylbutylamino)phenyl]urea?
[4-(3,3-dimethylbutylamino)phenyl]urea has a molecular weight of 235.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylbutylamino)phenyl]urea is sourced from PubChem (CID 62950395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).