N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide

C17H19BrN2O — CID 104814385

IUPACN-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide
SMILESCc1cc(Br)c(NC(=O)CCCc2ccccc2)cc1N
InChIInChI=1S/C17H19BrN2O/c1-12-10-14(18)16(11-15(12)19)20-17(21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3,(H,20,21)
InChIKeyMITQVAOLOJNIPR-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.30
Rot. Bonds5

About N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide

N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide (PubChem CID 104814385) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide
PubChem CID104814385
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC NameN-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide
SMILESCc1cc(Br)c(NC(=O)CCCc2ccccc2)cc1N
InChIInChI=1S/C17H19BrN2O/c1-12-10-14(18)16(11-15(12)19)20-17(21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3,(H,20,21)
InChIKeyMITQVAOLOJNIPR-UHFFFAOYSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.30
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

N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 104814354
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907
4-amino-N-[5-methyl-2-(3-phenylpropanoylamino)phenyl]butanamide
CID 39193717
N-(5-amino-2-bromo-4-methylphenyl)-2-ethoxyacetamide
CID 104814501
4-phenyl-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78883201
(2R)-3-(4-amino-3,5-dibromophenyl)-2-(4-phenylbutanoylamino)propanoic acid
CID 11684473
N-(5-amino-2-methylphenyl)-4-(2-phenylethoxy)butanamide
CID 120569249
N-[2-(chloromethyl)phenyl]-4-phenylbutanamide
CID 114298062
N-(6-chloro-2-methyl-3-pyridinyl)-4-phenylbutanamide
CID 107300978
4-amino-N-(2-bromo-5-methylphenyl)butanamide
CID 82757472

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide?
The IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide (CID 104814385) is N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide.
What is the SMILES notation for N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide?
The canonical SMILES for N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide is Cc1cc(Br)c(NC(=O)CCCc2ccccc2)cc1N.
What is the InChIKey of N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide?
The InChIKey is MITQVAOLOJNIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-10-14(18)16(11-15(12)19)20-17(21)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3,(H,20,21).
What are the key properties of N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide?
N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide has a molecular weight of 347.26 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide is sourced from PubChem (CID 104814385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).