1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea

C12H19N3O — CID 43458218

IUPAC1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H19N3O/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3,(H,14,16)
InChIKeyRMOUXBIIVKXXKH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea

1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 43458218) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
PubChem CID43458218
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C12H19N3O/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3,(H,14,16)
InChIKeyRMOUXBIIVKXXKH-UHFFFAOYSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
1,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]urea
CID 47127099
N-[(4-aminophenyl)methyl]-N,2-dimethyl-3-methylsulfanylpropanamide
CID 114221695
1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
CID 79159501
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
2-[(4-aminophenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 43458331
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea (CID 43458218) is 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)Cc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is RMOUXBIIVKXXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(2)14-12(16)15(3)8-10-4-6-11(13)7-5-10/h4-7,9H,8,13H2,1-3H3,(H,14,16).
What are the key properties of 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea?
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 221.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 43458218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).