N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine

C22H26BrN — CID 177414547

IUPACN-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine
SMILESC=C1[C@H](CCN(C)Cc2ccccc2)C[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN/c1-17-20(12-13-24(2)16-19-6-4-3-5-7-19)15-21(17)14-18-8-10-22(23)11-9-18/h3-11,20-21H,1,12-16H2,2H3/t20-,21-/m1/s1
InChIKeyQWGHFJRLMVISGI-NHCUHLMSSA-N
MW384.36 g/mol
LogP5.71
Rot. Bonds7

About N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine

N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine (PubChem CID 177414547) has the molecular formula C22H26BrN and a molecular weight of 384.36 g/mol. Its IUPAC name is N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine
PubChem CID177414547
Molecular FormulaC22H26BrN
Molecular Weight384.36 g/mol
Exact Mass383.12
IUPAC NameN-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine
SMILESC=C1[C@H](CCN(C)Cc2ccccc2)C[C@H]1Cc1ccc(Br)cc1
InChIInChI=1S/C22H26BrN/c1-17-20(12-13-24(2)16-19-6-4-3-5-7-19)15-21(17)14-18-8-10-22(23)11-9-18/h3-11,20-21H,1,12-16H2,2H3/t20-,21-/m1/s1
InChIKeyQWGHFJRLMVISGI-NHCUHLMSSA-N
XLogP5.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine 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

N-benzyl-2-[(1S,3R)-3-(cyclohexylmethyl)-2-methylidenecyclobutyl]-N-methylethanamine
CID 177460694
N-benzyl-2-[(1S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methylidenecyclobutyl]-N-methylethanamine
CID 177429733
N-benzyl-N-methyl-2-[(2R)-oxiran-2-yl]ethanamine;N-benzyl-N-methyl-2-[(2S)-oxiran-2-yl]ethanamine
CID 161280376
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
1-[(4-bromophenyl)methyl-methylamino]-3-phenylpropan-2-ol
CID 112810893
3-[benzyl(methyl)amino]-N-(4-bromophenyl)propanamide;hydrochloride
CID 90483527
5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one
CID 166534850
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 42988064
benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate
CID 169213519
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine (CID 177414547) is N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine is C=C1[C@H](CCN(C)Cc2ccccc2)C[C@H]1Cc1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine?
The InChIKey is QWGHFJRLMVISGI-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26BrN/c1-17-20(12-13-24(2)16-19-6-4-3-5-7-19)15-21(17)14-18-8-10-22(23)11-9-18/h3-11,20-21H,1,12-16H2,2H3/t20-,21-/m1/s1.
What are the key properties of N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine?
N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine has a molecular weight of 384.36 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S,3S)-3-[(4-bromophenyl)methyl]-2-methylidenecyclobutyl]-N-methylethanamine is sourced from PubChem (CID 177414547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).