3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline

C12H15BrClN — CID 131186381

IUPAC3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline
SMILESCN(c1cccc(Br)c1CCl)C1CCC1
InChIInChI=1S/C12H15BrClN/c1-15(9-4-2-5-9)12-7-3-6-11(13)10(12)8-14/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyWBDPYJMDUVYDMX-UHFFFAOYSA-N
MW288.62 g/mol
LogP4.18
Rot. Bonds3

About 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline

3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline (PubChem CID 131186381) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline.

Molecular Properties

Compound Name3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline
PubChem CID131186381
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline
SMILESCN(c1cccc(Br)c1CCl)C1CCC1
InChIInChI=1S/C12H15BrClN/c1-15(9-4-2-5-9)12-7-3-6-11(13)10(12)8-14/h3,6-7,9H,2,4-5,8H2,1H3
InChIKeyWBDPYJMDUVYDMX-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-bromo-N-cyclopentyl-N-methylaniline
CID 114879451
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
N-(2-bromophenyl)-N,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 58349735
2,3-dichloro-N-cyclopentyl-N-methylaniline
CID 66960790
N-[2-(aminomethyl)-3-fluorophenyl]-N-methylcycloheptanamine
CID 79516525
2-(2-aminoethyl)-N-cyclopentyl-3-fluoro-N-methylaniline
CID 114065952
2-[(tert-butylamino)methyl]-3-chloro-N-cyclopentyl-N-methylaniline
CID 63552442
3-chloro-N-cyclopropyl-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 43281657
2-bromo-4-chloro-N-cyclohexyl-N-methylaniline;methanamine
CID 174746567
4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
CID 174643908
3-chloro-2-(chloromethyl)-N-cyclopentyl-N-ethylaniline
CID 43541411
3-chloro-1-N-cyclohexyl-1-N-methylbenzene-1,2-diamine
CID 104833893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline?
The IUPAC name of 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline (CID 131186381) is 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline.
What is the SMILES notation for 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline?
The canonical SMILES for 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline is CN(c1cccc(Br)c1CCl)C1CCC1.
What is the InChIKey of 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline?
The InChIKey is WBDPYJMDUVYDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-15(9-4-2-5-9)12-7-3-6-11(13)10(12)8-14/h3,6-7,9H,2,4-5,8H2,1H3.
What are the key properties of 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline?
3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline has a molecular weight of 288.62 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(chloromethyl)-N-cyclobutyl-N-methylaniline is sourced from PubChem (CID 131186381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).