1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea

C14H23N3O — CID 62950033

IUPAC1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCCC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-14(2,3)9-10-16-11-5-7-12(8-6-11)17-13(18)15-4/h5-8,16H,9-10H2,1-4H3,(H2,15,17,18)
InChIKeyXUMQMHMXCPEYEQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea

1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea (PubChem CID 62950033) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
PubChem CID62950033
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCCC(C)(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-14(2,3)9-10-16-11-5-7-12(8-6-11)17-13(18)15-4/h5-8,16H,9-10H2,1-4H3,(H2,15,17,18)
InChIKeyXUMQMHMXCPEYEQ-UHFFFAOYSA-N
XLogP3.29
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
1-[4-[2-(tert-butylamino)ethylamino]phenyl]-3-methylurea
CID 107445245
[4-(3,3-dimethylbutylamino)phenyl]urea
CID 62950395
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307
3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 63680187
1-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744335
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
1-(4-ethylphenyl)-3-methylurea
CID 54250791
1-methyl-3-[4-(2,2,2-trifluoroacetyl)phenyl]urea
CID 595397
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea (CID 62950033) is 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea is CNC(=O)Nc1ccc(NCCC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea?
The InChIKey is XUMQMHMXCPEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)9-10-16-11-5-7-12(8-6-11)17-13(18)15-4/h5-8,16H,9-10H2,1-4H3,(H2,15,17,18).
What are the key properties of 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea?
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea has a molecular weight of 249.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea is sourced from PubChem (CID 62950033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).