1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea

C12H19N3O — CID 103144772

IUPAC1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea
SMILESCc1cc(NC(=O)NC(C)C)c(C)cc1N
InChIInChI=1S/C12H19N3O/c1-7(2)14-12(16)15-11-6-8(3)10(13)5-9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16)
InChIKeyLXESDVKTRBVTPU-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.42
Rot. Bonds2

About 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea

1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea (PubChem CID 103144772) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea
PubChem CID103144772
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea
SMILESCc1cc(NC(=O)NC(C)C)c(C)cc1N
InChIInChI=1S/C12H19N3O/c1-7(2)14-12(16)15-11-6-8(3)10(13)5-9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16)
InChIKeyLXESDVKTRBVTPU-UHFFFAOYSA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methylphenyl)-3-propan-2-ylurea
CID 112557564
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743
N-(4-amino-2,5-dimethylphenyl)-4-propan-2-ylbenzamide
CID 103144350
N-(4-amino-2,5-dimethylphenyl)-2,4,6-trimethylbenzamide
CID 103144421
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
CID 133230852
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea (CID 103144772) is 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea is Cc1cc(NC(=O)NC(C)C)c(C)cc1N.
What is the InChIKey of 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea?
The InChIKey is LXESDVKTRBVTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-7(2)14-12(16)15-11-6-8(3)10(13)5-9(11)4/h5-7H,13H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea?
1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea has a molecular weight of 221.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea is sourced from PubChem (CID 103144772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).