1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea

C13H21N3O — CID 43458216

IUPAC1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
InChIKeyWUZYIAUHYSUYCY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.21
Rot. Bonds5

About 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea

1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea (PubChem CID 43458216) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
PubChem CID43458216
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
InChIKeyWUZYIAUHYSUYCY-UHFFFAOYSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
2-[(4-aminophenyl)methyl-ethylamino]-N-butylpropanamide
CID 43458901
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569
1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
2-[(4-aminophenyl)methyl-methylamino]-N-propylpropanamide
CID 43383798
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
1-[(4-aminophenyl)methyl]-3-ethyl-1,3-dimethylurea
CID 79159501
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea (CID 43458216) is 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea is CCCCNC(=O)N(C)Cc1ccc(N)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea?
The InChIKey is WUZYIAUHYSUYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-4-9-15-13(17)16(2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea?
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea has a molecular weight of 235.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea is sourced from PubChem (CID 43458216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).