4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline

C14H22BrN — CID 107080150

IUPAC4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CBr)c(C)c1
InChIInChI=1S/C14H22BrN/c1-5-11(2)10-16(4)14-7-6-13(9-15)12(3)8-14/h6-8,11H,5,9-10H2,1-4H3
InChIKeyKCIOLTSODXOKIG-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.37
Rot. Bonds5

About 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline

4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline (PubChem CID 107080150) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
PubChem CID107080150
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CBr)c(C)c1
InChIInChI=1S/C14H22BrN/c1-5-11(2)10-16(4)14-7-6-13(9-15)12(3)8-14/h6-8,11H,5,9-10H2,1-4H3
InChIKeyKCIOLTSODXOKIG-UHFFFAOYSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.37
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 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline?
The IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline (CID 107080150) is 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1ccc(CBr)c(C)c1.
What is the InChIKey of 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline?
The InChIKey is KCIOLTSODXOKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-5-11(2)10-16(4)14-7-6-13(9-15)12(3)8-14/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline?
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline has a molecular weight of 284.24 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 107080150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).