1-(4-amino-2-chlorophenyl)-3-tert-butylurea

C11H16ClN3O — CID 28785677

IUPAC1-(4-amino-2-chlorophenyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClN3O/c1-11(2,3)15-10(16)14-9-5-4-7(13)6-8(9)12/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyRHUMBYDEKRLGNB-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.84
Rot. Bonds1

About 1-(4-amino-2-chlorophenyl)-3-tert-butylurea

1-(4-amino-2-chlorophenyl)-3-tert-butylurea (PubChem CID 28785677) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-tert-butylurea
PubChem CID28785677
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name1-(4-amino-2-chlorophenyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClN3O/c1-11(2,3)15-10(16)14-9-5-4-7(13)6-8(9)12/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyRHUMBYDEKRLGNB-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.84
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-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
CID 108864717
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780
1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
1-(4-amino-2-chlorophenyl)-3-(2-fluorophenyl)urea
CID 16771122
1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
CID 127574183
N-(4-amino-2-chlorophenyl)-2-ethylsulfonylpropanamide
CID 43382322
4-amino-N-(4-amino-2-chlorophenyl)benzamide
CID 577458
2-(4-amino-2-chlorophenyl)sulfonyl-N-tert-butylpropanamide
CID 81181976
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-tert-butylurea?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-tert-butylurea (CID 28785677) is 1-(4-amino-2-chlorophenyl)-3-tert-butylurea.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-tert-butylurea?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-tert-butylurea?
The InChIKey is RHUMBYDEKRLGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-11(2,3)15-10(16)14-9-5-4-7(13)6-8(9)12/h4-6H,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-tert-butylurea?
1-(4-amino-2-chlorophenyl)-3-tert-butylurea has a molecular weight of 241.72 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-tert-butylurea is sourced from PubChem (CID 28785677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).