3-(3-amino-4-chlorophenyl)-1,1-dimethylurea

C9H12ClN3O — CID 79154275

IUPAC3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C9H12ClN3O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyMVCUTHDQTOJPJE-UHFFFAOYSA-N
MW213.67 g/mol
LogP2.02
Rot. Bonds1

About 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea

3-(3-amino-4-chlorophenyl)-1,1-dimethylurea (PubChem CID 79154275) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
PubChem CID79154275
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C9H12ClN3O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyMVCUTHDQTOJPJE-UHFFFAOYSA-N
XLogP2.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263033
N-(3-amino-4-chlorophenyl)-2-(dimethylamino)-3-methylbutanamide
CID 82224820
3-(4-amino-3-methoxyphenyl)-1,1-dimethylurea
CID 79154526
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43262968
N-(3-amino-4-chlorophenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272519
N-(3-amino-4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]acetamide
CID 63982422
N-(3-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373800
N-(3-amino-4-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694949
N-(3-amino-4-chlorophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 79385071
N-(3-amino-4-chlorophenyl)-2-(N-methylanilino)propanamide
CID 16779007
N-(3-amino-4-chlorophenyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879345

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea?
The IUPAC name of 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea (CID 79154275) is 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea?
The InChIKey is MVCUTHDQTOJPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3,(H,12,14).
What are the key properties of 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea?
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea has a molecular weight of 213.67 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)-1,1-dimethylurea is sourced from PubChem (CID 79154275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).