1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea

C12H19N3O — CID 79159501

IUPAC1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H19N3O/c1-4-14(2)12(16)15(3)9-10-5-7-11(13)8-6-10/h5-8H,4,9,13H2,1-3H3
InChIKeyXOWVCBKEKWSXPG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.77
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea

1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea (PubChem CID 79159501) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
PubChem CID79159501
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H19N3O/c1-4-14(2)12(16)15(3)9-10-5-7-11(13)8-6-10/h5-8H,4,9,13H2,1-3H3
InChIKeyXOWVCBKEKWSXPG-UHFFFAOYSA-N
XLogP1.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62589156
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
4-[[(4-aminobenzoyl)-methylamino]methyl]benzamide
CID 60940099
2-[(4-aminophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 43458823
N-[(4-aminophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112601790
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
N-[(4-aminophenyl)methyl]-4-fluoro-N-methylbenzamide
CID 43458159
N-[(4-aminophenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 43458116
N-[(4-aminophenyl)methyl]-3-ethyl-N,1-dimethylpyrazole-4-carboxamide
CID 102809971
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071
N-[(4-aminophenyl)methyl]-N,2,2-trimethylcyclopropane-1-carboxamide
CID 107000215

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea (CID 79159501) is 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea is CCN(C)C(=O)N(C)Cc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea?
The InChIKey is XOWVCBKEKWSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-14(2)12(16)15(3)9-10-5-7-11(13)8-6-10/h5-8H,4,9,13H2,1-3H3.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea?
1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea has a molecular weight of 221.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea is sourced from PubChem (CID 79159501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).