2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride

C19H22BrClN2O — CID 119744805

IUPAC2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)NCC2(c3cccc(Br)c3)CCC2)cc1
InChIInChI=1S/C19H21BrN2O.ClH/c20-16-4-1-3-15(12-16)19(9-2-10-19)13-22-18(23)11-14-5-7-17(21)8-6-14;/h1,3-8,12H,2,9-11,13,21H2,(H,22,23);1H
InChIKeyPSTUHRZDELZCTC-UHFFFAOYSA-N
MW409.76 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride

2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride (PubChem CID 119744805) has the molecular formula C19H22BrClN2O and a molecular weight of 409.76 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
PubChem CID119744805
Molecular FormulaC19H22BrClN2O
Molecular Weight409.76 g/mol
Exact Mass408.06
IUPAC Name2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)NCC2(c3cccc(Br)c3)CCC2)cc1
InChIInChI=1S/C19H21BrN2O.ClH/c20-16-4-1-3-15(12-16)19(9-2-10-19)13-22-18(23)11-14-5-7-17(21)8-6-14;/h1,3-8,12H,2,9-11,13,21H2,(H,22,23);1H
InChIKeyPSTUHRZDELZCTC-UHFFFAOYSA-N
XLogP4.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1H-imidazol-2-yl)acetamide
CID 138034170
4-(aminomethyl)-N-[[1-(3-bromophenyl)cyclopropyl]methyl]benzamide;hydrochloride
CID 119325125
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119744834
5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685220
2-(4-aminophenyl)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]acetamide;hydrochloride
CID 119772654
N-[[1-(3-bromophenyl)cyclobutyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119301103
N-[3-[[1-(3-bromophenyl)cyclobutyl]methylamino]-3-oxopropyl]-2-methylbenzamide
CID 55975233
N-[2-(4-aminophenyl)ethyl]-1-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119548478
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119951552

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride (CID 119744805) is 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride is Cl.Nc1ccc(CC(=O)NCC2(c3cccc(Br)c3)CCC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride?
The InChIKey is PSTUHRZDELZCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O.ClH/c20-16-4-1-3-15(12-16)19(9-2-10-19)13-22-18(23)11-14-5-7-17(21)8-6-14;/h1,3-8,12H,2,9-11,13,21H2,(H,22,23);1H.
What are the key properties of 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride has a molecular weight of 409.76 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 119744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).