2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline

C15H22BrClN2 — CID 107085407

IUPAC2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
SMILESCN(CC1(N(C)C)CCC1)c1cc(Cl)ccc1CBr
InChIInChI=1S/C15H22BrClN2/c1-18(2)15(7-4-8-15)11-19(3)14-9-13(17)6-5-12(14)10-16/h5-6,9H,4,7-8,10-11H2,1-3H3
InChIKeyXFZKDVICRQGXBS-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.16
Rot. Bonds5

About 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline

2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline (PubChem CID 107085407) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
PubChem CID107085407
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC Name2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
SMILESCN(CC1(N(C)C)CCC1)c1cc(Cl)ccc1CBr
InChIInChI=1S/C15H22BrClN2/c1-18(2)15(7-4-8-15)11-19(3)14-9-13(17)6-5-12(14)10-16/h5-6,9H,4,7-8,10-11H2,1-3H3
InChIKeyXFZKDVICRQGXBS-UHFFFAOYSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline?
The IUPAC name of 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline (CID 107085407) is 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline?
The canonical SMILES for 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline is CN(CC1(N(C)C)CCC1)c1cc(Cl)ccc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline?
The InChIKey is XFZKDVICRQGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-18(2)15(7-4-8-15)11-19(3)14-9-13(17)6-5-12(14)10-16/h5-6,9H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline?
2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline has a molecular weight of 345.71 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline is sourced from PubChem (CID 107085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).