3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide

C17H19BrN2O — CID 104502253

IUPAC3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide
SMILESCc1ccc(Br)cc1NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C17H19BrN2O/c1-11-3-6-14(18)10-16(11)20-17(21)9-12(2)13-4-7-15(19)8-5-13/h3-8,10,12H,9,19H2,1-2H3,(H,20,21)
InChIKeySUMSQLHCPJUXRD-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.47
Rot. Bonds4

About 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide

3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide (PubChem CID 104502253) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide
PubChem CID104502253
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide
SMILESCc1ccc(Br)cc1NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C17H19BrN2O/c1-11-3-6-14(18)10-16(11)20-17(21)9-12(2)13-4-7-15(19)8-5-13/h3-8,10,12H,9,19H2,1-2H3,(H,20,21)
InChIKeySUMSQLHCPJUXRD-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.47
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-(4-aminophenyl)-N-(2,5-dibromophenyl)butanamide
CID 104502256
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)butanamide
CID 104502050
3-(4-aminophenyl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 104502828
3-(4-aminophenyl)-N-(3-bromo-4-pyridinyl)butanamide
CID 104502905
N-(5-amino-2-methylphenyl)-3-(3-methoxyphenyl)butanamide
CID 120568050
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
3-(4-aminophenyl)-N-(3-bromo-4-fluorophenyl)butanamide
CID 104778329
3-(4-aminophenyl)-N-(1,3-dimethylpyrazol-4-yl)butanamide
CID 102805605
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
3-(4-aminophenyl)-N-(3-methyl-1,2-oxazol-5-yl)butanamide
CID 104501972

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide (CID 104502253) is 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide is Cc1ccc(Br)cc1NC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide?
The InChIKey is SUMSQLHCPJUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11-3-6-14(18)10-16(11)20-17(21)9-12(2)13-4-7-15(19)8-5-13/h3-8,10,12H,9,19H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide?
3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide has a molecular weight of 347.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide is sourced from PubChem (CID 104502253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).