3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

C22H27Br2N — CID 70238596

IUPAC3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2CC(Br)C2Br)cc1)CCc1ccccc1
InChIInChI=1S/C22H27Br2N/c1-25(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(23)22(20)24/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3
InChIKeyJUSSYQJANMENDM-UHFFFAOYSA-N
MW465.27 g/mol
LogP5.81
Rot. Bonds8

About 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine

3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70238596) has the molecular formula C22H27Br2N and a molecular weight of 465.27 g/mol. Its IUPAC name is 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70238596
Molecular FormulaC22H27Br2N
Molecular Weight465.27 g/mol
Exact Mass463.05
IUPAC Name3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCc1ccc(C2CC(Br)C2Br)cc1)CCc1ccccc1
InChIInChI=1S/C22H27Br2N/c1-25(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(23)22(20)24/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3
InChIKeyJUSSYQJANMENDM-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243904
3-[4-(2-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243797
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243832
3-[4-(2,6-dibromocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70242715
3-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70241891
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70241140
N-(cyclopropylmethyl)-N-methyl-3-phenylpropan-1-amine
CID 54365066
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
N-(2-phenylethyl)-N-propan-2-yl-3-[4-[2-(trifluoromethyl)cyclobutyl]phenyl]propan-1-amine
CID 70242679
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 70238596) is 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is CN(CCCc1ccc(C2CC(Br)C2Br)cc1)CCc1ccccc1.
What is the InChIKey of 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is JUSSYQJANMENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2N/c1-25(15-13-17-6-3-2-4-7-17)14-5-8-18-9-11-19(12-10-18)20-16-21(23)22(20)24/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3.
What are the key properties of 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine?
3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 465.27 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70238596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).