N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine

C13H20BrN — CID 105401425

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCc1ccc(CNCC(C)(C)C)cc1Br
InChIInChI=1S/C13H20BrN/c1-10-5-6-11(7-12(10)14)8-15-9-13(2,3)4/h5-7,15H,8-9H2,1-4H3
InChIKeyIABZJGSPHXCTOU-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.89
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine

N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 105401425) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID105401425
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCc1ccc(CNCC(C)(C)C)cc1Br
InChIInChI=1S/C13H20BrN/c1-10-5-6-11(7-12(10)14)8-15-9-13(2,3)4/h5-7,15H,8-9H2,1-4H3
InChIKeyIABZJGSPHXCTOU-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
CID 113344535
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]-3-methylpentan-3-amine
CID 106328069
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498
N-[(3-bromo-4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 105400992

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine (CID 105401425) is N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine is Cc1ccc(CNCC(C)(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is IABZJGSPHXCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-10-5-6-11(7-12(10)14)8-15-9-13(2,3)4/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 270.21 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 105401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).