N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine

C12H18BrN — CID 115262236

IUPACN-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(CCNCBr)cc1C
InChIInChI=1S/C12H18BrN/c1-9-6-11(3)12(7-10(9)2)4-5-14-8-13/h6-7,14H,4-5,8H2,1-3H3
InChIKeyCSVBYBIAMSUCLT-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.10
Rot. Bonds4

About N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine

N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine (PubChem CID 115262236) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine
PubChem CID115262236
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(CCNCBr)cc1C
InChIInChI=1S/C12H18BrN/c1-9-6-11(3)12(7-10(9)2)4-5-14-8-13/h6-7,14H,4-5,8H2,1-3H3
InChIKeyCSVBYBIAMSUCLT-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,4,5-trimethylphenyl)ethyl]butane-1,4-diamine
CID 115201423
2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
CID 115240850
N-(piperidin-4-ylmethyl)-2-(2,4,5-trimethylphenyl)ethanamine
CID 115210008
2-oxo-N-[2-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 115175921
2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115167394
N'-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227195
2-(2,4,5-trimethylphenyl)ethanamine;hydrochloride
CID 54602364
N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine
CID 115262285
2-cyano-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115173278
2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 62537525
2,5-dimethyl-4-[2-(methylamino)ethyl]phenol
CID 58911397
N-methyl-N'-[(2,4,5-trimethylphenyl)methyl]methanediamine
CID 115226858

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine?
The IUPAC name of N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine (CID 115262236) is N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine?
The canonical SMILES for N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine is Cc1cc(C)c(CCNCBr)cc1C.
What is the InChIKey of N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine?
The InChIKey is CSVBYBIAMSUCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-9-6-11(3)12(7-10(9)2)4-5-14-8-13/h6-7,14H,4-5,8H2,1-3H3.
What are the key properties of N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine?
N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine has a molecular weight of 256.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(2,4,5-trimethylphenyl)ethanamine is sourced from PubChem (CID 115262236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).