N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine

C12H18BrN — CID 115262334

IUPACN-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
SMILESCc1ccc(C)c(CCN(C)CBr)c1
InChIInChI=1S/C12H18BrN/c1-10-4-5-11(2)12(8-10)6-7-14(3)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOPHXQNDVIQAMBL-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.13
Rot. Bonds4

About N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine

N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine (PubChem CID 115262334) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
PubChem CID115262334
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
SMILESCc1ccc(C)c(CCN(C)CBr)c1
InChIInChI=1S/C12H18BrN/c1-10-4-5-11(2)12(8-10)6-7-14(3)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyOPHXQNDVIQAMBL-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
2-(2,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258971
N'-[2-(2,5-dimethylphenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202182
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115132235
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220114
N-[2-(2,5-dimethylphenyl)ethyl]-N-methylazetidin-3-amine
CID 117040756
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
[3-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]oxetan-3-yl]methanol
CID 115249120
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine?
The IUPAC name of N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine (CID 115262334) is N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine is Cc1ccc(C)c(CCN(C)CBr)c1.
What is the InChIKey of N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine?
The InChIKey is OPHXQNDVIQAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-10-4-5-11(2)12(8-10)6-7-14(3)9-13/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine?
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine has a molecular weight of 256.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 115262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).