(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride

C12H17BrCl3NO — CID 29155

IUPAC(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride
SMILESCOc1ccc(Br)cc1C[NH+](CCCl)CCCl.[Cl-]
InChIInChI=1S/C12H16BrCl2NO.ClH/c1-17-12-3-2-11(13)8-10(12)9-16(6-4-14)7-5-15;/h2-3,8H,4-7,9H2,1H3;1H
InChIKeyTZJYOZCTYCBVCE-UHFFFAOYSA-N
MW377.54 g/mol
LogP-0.68
Rot. Bonds7

About (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride

(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride (PubChem CID 29155) has the molecular formula C12H17BrCl3NO and a molecular weight of 377.54 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride
PubChem CID29155
Molecular FormulaC12H17BrCl3NO
Molecular Weight377.54 g/mol
Exact Mass374.96
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride
SMILESCOc1ccc(Br)cc1C[NH+](CCCl)CCCl.[Cl-]
InChIInChI=1S/C12H16BrCl2NO.ClH/c1-17-12-3-2-11(13)8-10(12)9-16(6-4-14)7-5-15;/h2-3,8H,4-7,9H2,1H3;1H
InChIKeyTZJYOZCTYCBVCE-UHFFFAOYSA-N
XLogP-0.68
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-bromo-2-(2-chloroethoxy)-1-methoxybenzene
CID 66602625
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
4-bromo-2-(2-chloro-2-methylpropyl)-1-methoxybenzene
CID 4605776
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-chloroethyl)cyclopentanamine
CID 55182777
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
(5-bromo-2-methoxyphenyl)methyl-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 8794242
4-bromo-2-(3-chloro-2-cyclopropyl-2-methylpropyl)-1-methoxybenzene
CID 83151167
4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride (CID 29155) is (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride is COc1ccc(Br)cc1C[NH+](CCCl)CCCl.[Cl-].
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride?
The InChIKey is TZJYOZCTYCBVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO.ClH/c1-17-12-3-2-11(13)8-10(12)9-16(6-4-14)7-5-15;/h2-3,8H,4-7,9H2,1H3;1H.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride?
(5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride has a molecular weight of 377.54 g/mol, XLogP of -0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-bis(2-chloroethyl)azanium chloride is sourced from PubChem (CID 29155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).