N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline

C15H24BrN — CID 65015307

IUPACN-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C15H24BrN/c1-12-6-8-14(9-7-12)17(5)11-13(10-16)15(2,3)4/h6-9,13H,10-11H2,1-5H3
InChIKeyRVUORHSUFWNALJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.49
Rot. Bonds4

About N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline

N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline (PubChem CID 65015307) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline
PubChem CID65015307
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C15H24BrN/c1-12-6-8-14(9-7-12)17(5)11-13(10-16)15(2,3)4/h6-9,13H,10-11H2,1-5H3
InChIKeyRVUORHSUFWNALJ-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline?
The IUPAC name of N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline (CID 65015307) is N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline?
The canonical SMILES for N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline is Cc1ccc(N(C)CC(CBr)C(C)(C)C)cc1.
What is the InChIKey of N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline?
The InChIKey is RVUORHSUFWNALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-12-6-8-14(9-7-12)17(5)11-13(10-16)15(2,3)4/h6-9,13H,10-11H2,1-5H3.
What are the key properties of N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline?
N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline has a molecular weight of 298.27 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-3,3-dimethylbutyl]-N,4-dimethylaniline is sourced from PubChem (CID 65015307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).