N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine

C18H22BrN — CID 80679693

IUPACN-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(C)c(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C18H22BrN/c1-15-8-9-16(2)18(12-15)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyOOIFLDAZGDBYSE-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.70
Rot. Bonds6

About N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine (PubChem CID 80679693) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
PubChem CID80679693
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(C)c(CN(CCBr)Cc2ccccc2)c1
InChIInChI=1S/C18H22BrN/c1-15-8-9-16(2)18(12-15)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyOOIFLDAZGDBYSE-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
2-[(dibenzylamino)methyl]-4-methylaniline
CID 130159961
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
CID 80680387
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105409034
(E)-N,N-dibenzyl-3-(2,5-dimethylphenyl)prop-2-en-1-amine
CID 102314157
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine (CID 80679693) is N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine is Cc1ccc(C)c(CN(CCBr)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine?
The InChIKey is OOIFLDAZGDBYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-15-8-9-16(2)18(12-15)14-20(11-10-19)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine has a molecular weight of 332.29 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 80679693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).