N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine

C13H20BrN — CID 66472384

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(CNC(C)C(C)C)ccc1Br
InChIInChI=1S/C13H20BrN/c1-9(2)11(4)15-8-12-5-6-13(14)10(3)7-12/h5-7,9,11,15H,8H2,1-4H3
InChIKeyZIRHCGXOJOMVGH-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.89
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine

N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 66472384) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
PubChem CID66472384
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(CNC(C)C(C)C)ccc1Br
InChIInChI=1S/C13H20BrN/c1-9(2)11(4)15-8-12-5-6-13(14)10(3)7-12/h5-7,9,11,15H,8H2,1-4H3
InChIKeyZIRHCGXOJOMVGH-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

(2R)-N-[(3,4-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 93026402
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine (CID 66472384) is N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine is Cc1cc(CNC(C)C(C)C)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is ZIRHCGXOJOMVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-9(2)11(4)15-8-12-5-6-13(14)10(3)7-12/h5-7,9,11,15H,8H2,1-4H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine?
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 270.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 66472384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).