N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine

C16H17BrClN — CID 55182943

IUPACN-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
SMILESClCCN(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C16H17BrClN/c17-16-8-4-7-15(11-16)13-19(10-9-18)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2
InChIKeyCLTKPIYOIAJVQA-UHFFFAOYSA-N
MW338.68 g/mol
LogP4.69
Rot. Bonds6

About N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine

N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine (PubChem CID 55182943) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
PubChem CID55182943
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC NameN-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
SMILESClCCN(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C16H17BrClN/c17-16-8-4-7-15(11-16)13-19(10-9-18)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2
InChIKeyCLTKPIYOIAJVQA-UHFFFAOYSA-N
XLogP4.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.68
LogP ≤ 54.69
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-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63388974
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
N-benzyl-N-[(3-bromophenyl)methyl]formamide
CID 87851902
N'-[(3-bromophenyl)methyl]-N'-[(3-chlorophenyl)methyl]propane-1,3-diamine
CID 23962023
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine?
The IUPAC name of N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine (CID 55182943) is N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine.
What is the SMILES notation for N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine?
The canonical SMILES for N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine is ClCCN(Cc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine?
The InChIKey is CLTKPIYOIAJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c17-16-8-4-7-15(11-16)13-19(10-9-18)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2.
What are the key properties of N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine?
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine has a molecular weight of 338.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine is sourced from PubChem (CID 55182943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).