4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline

C14H22BrN — CID 107082142

IUPAC4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
SMILESCC(N(C)c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrN/c1-11(14(2,3)4)16(5)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyZREVQUBCCAPACE-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.45
Rot. Bonds3

About 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline

4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline (PubChem CID 107082142) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
PubChem CID107082142
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
SMILESCC(N(C)c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrN/c1-11(14(2,3)4)16(5)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyZREVQUBCCAPACE-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.45
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-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The IUPAC name of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline (CID 107082142) is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The canonical SMILES for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline is CC(N(C)c1ccc(CBr)cc1)C(C)(C)C.
What is the InChIKey of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The InChIKey is ZREVQUBCCAPACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-11(14(2,3)4)16(5)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline has a molecular weight of 284.24 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline is sourced from PubChem (CID 107082142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).