N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline

C15H24BrN — CID 65011630

IUPACN-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline
SMILESCc1cc(C)cc(N(C)CC(CBr)C(C)C)c1
InChIInChI=1S/C15H24BrN/c1-11(2)14(9-16)10-17(5)15-7-12(3)6-13(4)8-15/h6-8,11,14H,9-10H2,1-5H3
InChIKeyYWGUSSOJFGXZEH-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.41
Rot. Bonds5

About N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline

N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline (PubChem CID 65011630) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline
PubChem CID65011630
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline
SMILESCc1cc(C)cc(N(C)CC(CBr)C(C)C)c1
InChIInChI=1S/C15H24BrN/c1-11(2)14(9-16)10-17(5)15-7-12(3)6-13(4)8-15/h6-8,11,14H,9-10H2,1-5H3
InChIKeyYWGUSSOJFGXZEH-UHFFFAOYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline?
The IUPAC name of N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline (CID 65011630) is N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline.
What is the SMILES notation for N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline?
The canonical SMILES for N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline is Cc1cc(C)cc(N(C)CC(CBr)C(C)C)c1.
What is the InChIKey of N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline?
The InChIKey is YWGUSSOJFGXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-11(2)14(9-16)10-17(5)15-7-12(3)6-13(4)8-15/h6-8,11,14H,9-10H2,1-5H3.
What are the key properties of N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline?
N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline has a molecular weight of 298.27 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-3-methylbutyl]-N,3,5-trimethylaniline is sourced from PubChem (CID 65011630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).