1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine

C16H26BrN — CID 113476438

IUPAC1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(C)(C)CBr
InChIInChI=1S/C16H26BrN/c1-15(2,3)14-9-7-13(8-10-14)11-18(6)16(4,5)12-17/h7-10H,11-12H2,1-6H3
InChIKeyWFTNIDOGIKUSII-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.59
Rot. Bonds4

About 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine

1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine (PubChem CID 113476438) has the molecular formula C16H26BrN and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine
PubChem CID113476438
Molecular FormulaC16H26BrN
Molecular Weight312.29 g/mol
Exact Mass311.12
IUPAC Name1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(C)(C)CBr
InChIInChI=1S/C16H26BrN/c1-15(2,3)14-9-7-13(8-10-14)11-18(6)16(4,5)12-17/h7-10H,11-12H2,1-6H3
InChIKeyWFTNIDOGIKUSII-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.59
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 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine?
The IUPAC name of 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine (CID 113476438) is 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine.
What is the SMILES notation for 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine?
The canonical SMILES for 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine is CN(Cc1ccc(C(C)(C)C)cc1)C(C)(C)CBr.
What is the InChIKey of 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine?
The InChIKey is WFTNIDOGIKUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-15(2,3)14-9-7-13(8-10-14)11-18(6)16(4,5)12-17/h7-10H,11-12H2,1-6H3.
What are the key properties of 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine?
1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine has a molecular weight of 312.29 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(4-tert-butylphenyl)methyl]-N,2-dimethylpropan-2-amine is sourced from PubChem (CID 113476438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).