benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride

C18H23Cl2NO — CID 6141

IUPACbenzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride
SMILESCC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
InChIKeyVBCPVIWPDJVHAN-UHFFFAOYSA-N
MW340.29 g/mol
LogP-0.22
Rot. Bonds8

About benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride

benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride (PubChem CID 6141) has the molecular formula C18H23Cl2NO and a molecular weight of 340.29 g/mol. Its IUPAC name is benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride.

Molecular Properties

Compound Namebenzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride
PubChem CID6141
Molecular FormulaC18H23Cl2NO
Molecular Weight340.29 g/mol
Exact Mass339.12
IUPAC Namebenzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride
SMILESCC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
InChIKeyVBCPVIWPDJVHAN-UHFFFAOYSA-N
XLogP-0.22
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-(2-chloroethyl)-(2-methoxyethyl)azanium chloride
CID 158380494
CID 142401703
CID 142401703
1-phenoxy-N-propan-2-ylbutan-2-amine
CID 115905778
ethane;1-phenoxypropan-2-ol
CID 90926921
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
2,3-difluorobutoxybenzene
CID 53412752
(5-methyl-1-phenoxyhexan-2-yl)hydrazine
CID 105212879
(1-chloro-3-phenoxypropan-2-yl)-trimethylsilane
CID 70549768
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
amino(1-phenoxypropan-2-yl)azanium
CID 20838095
ethane;1-phenoxypropan-2-ol;propane
CID 90979198

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride?
The IUPAC name of benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride (CID 6141) is benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride.
What is the SMILES notation for benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride?
The canonical SMILES for benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride is CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride?
The InChIKey is VBCPVIWPDJVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H.
What are the key properties of benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride?
benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride has a molecular weight of 340.29 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-chloroethyl)-(1-phenoxypropan-2-yl)azanium chloride is sourced from PubChem (CID 6141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).