4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine

C13H20BrN — CID 83187879

IUPAC4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
SMILESCc1ccc(C)c(CNC(C)CCBr)c1
InChIInChI=1S/C13H20BrN/c1-10-4-5-11(2)13(8-10)9-15-12(3)6-7-14/h4-5,8,12,15H,6-7,9H2,1-3H3
InChIKeyKMVALCDHQKZULV-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.57
Rot. Bonds5

About 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine

4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine (PubChem CID 83187879) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
PubChem CID83187879
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
SMILESCc1ccc(C)c(CNC(C)CCBr)c1
InChIInChI=1S/C13H20BrN/c1-10-4-5-11(2)13(8-10)9-15-12(3)6-7-14/h4-5,8,12,15H,6-7,9H2,1-3H3
InChIKeyKMVALCDHQKZULV-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(2,5-dimethylphenyl)methylamino]butan-1-ol
CID 103854725
(2S)-N-[(2,5-dimethylphenyl)methyl]butan-2-amine
CID 93116797
N-[(2,5-dimethylphenyl)methyl]propan-2-amine
CID 43090140
N-[(2,5-dimethylphenyl)methyl]-4-phenylbutan-2-amine
CID 60657519
(1R)-1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 78921805
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylhexan-2-amine
CID 113237519
N-[(2,4-dimethylphenyl)methyl]-6-methylheptan-2-amine
CID 43080523
1,1-dicyclopropyl-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60714034
(1R)-N-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81397936

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine (CID 83187879) is 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine is Cc1ccc(C)c(CNC(C)CCBr)c1.
What is the InChIKey of 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
The InChIKey is KMVALCDHQKZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-10-4-5-11(2)13(8-10)9-15-12(3)6-7-14/h4-5,8,12,15H,6-7,9H2,1-3H3.
What are the key properties of 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine?
4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine has a molecular weight of 270.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,5-dimethylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 83187879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).