benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium

C16H18BrClNO+ — CID 2183005

IUPACbenzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
SMILESClc1cc(Br)ccc1OCCC[NH2+]Cc1ccccc1
InChIInChI=1S/C16H17BrClNO/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2/p+1
InChIKeyNCXKSMOKOSHEEE-UHFFFAOYSA-O
MW355.68 g/mol
LogP3.63
Rot. Bonds7

About benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium

benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium (PubChem CID 2183005) has the molecular formula C16H18BrClNO+ and a molecular weight of 355.68 g/mol. Its IUPAC name is benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium.

Molecular Properties

Compound Namebenzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
PubChem CID2183005
Molecular FormulaC16H18BrClNO+
Molecular Weight355.68 g/mol
Exact Mass354.03
IUPAC Namebenzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium
SMILESClc1cc(Br)ccc1OCCC[NH2+]Cc1ccccc1
InChIInChI=1S/C16H17BrClNO/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2/p+1
InChIKeyNCXKSMOKOSHEEE-UHFFFAOYSA-O
XLogP3.63
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.68
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
2-(4-bromo-2-chlorophenoxy)ethyl-(3-methoxypropyl)azanium
CID 2580783
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
2-(4-bromo-2-chlorophenoxy)ethyl-tert-butylazanium
CID 2299633
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
2-(4-bromo-2-chlorophenoxy)-1-phenylethanol
CID 60725947
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
3-[3-(4-bromo-2-chlorophenoxy)propoxy]aniline
CID 43174446

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium?
The IUPAC name of benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium (CID 2183005) is benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium.
What is the SMILES notation for benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium?
The canonical SMILES for benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium is Clc1cc(Br)ccc1OCCC[NH2+]Cc1ccccc1.
What is the InChIKey of benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium?
The InChIKey is NCXKSMOKOSHEEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BrClNO/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13/h1-3,5-8,11,19H,4,9-10,12H2/p+1.
What are the key properties of benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium?
benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium has a molecular weight of 355.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(4-bromo-2-chlorophenoxy)propyl]azanium is sourced from PubChem (CID 2183005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).