4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride

C16H25Cl2NO2 — CID 44655465

IUPAC4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride
SMILESCCCCCOc1ccc(Cl)cc1C[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H24ClNO2.ClH/c1-2-3-4-9-20-16-6-5-15(17)12-14(16)13-18-7-10-19-11-8-18;/h5-6,12H,2-4,7-11,13H2,1H3;1H
InChIKeyIBFLUOVGAKPONA-UHFFFAOYSA-N
MW334.29 g/mol
LogP-0.67
Rot. Bonds7

About 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride

4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride (PubChem CID 44655465) has the molecular formula C16H25Cl2NO2 and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride.

Molecular Properties

Compound Name4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride
PubChem CID44655465
Molecular FormulaC16H25Cl2NO2
Molecular Weight334.29 g/mol
Exact Mass333.13
IUPAC Name4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride
SMILESCCCCCOc1ccc(Cl)cc1C[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H24ClNO2.ClH/c1-2-3-4-9-20-16-6-5-15(17)12-14(16)13-18-7-10-19-11-8-18;/h5-6,12H,2-4,7-11,13H2,1H3;1H
InChIKeyIBFLUOVGAKPONA-UHFFFAOYSA-N
XLogP-0.67
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium 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

4-[(5-chloro-2-pentoxyphenyl)methyl]morpholine chloride
CID 53313942
1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-1-ium
CID 1396641
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
4-[(5-chloro-2-propoxyphenyl)methyl]morpholine;hydron;chloride
CID 660603
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
5-chloro-2-decoxyaniline
CID 55187694
4-[3-(3-chlorophenoxy)propyl]morpholin-4-ium chloride
CID 110175302
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486010
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride?
The IUPAC name of 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride (CID 44655465) is 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride.
What is the SMILES notation for 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride?
The canonical SMILES for 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride is CCCCCOc1ccc(Cl)cc1C[NH+]1CCOCC1.[Cl-].
What is the InChIKey of 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride?
The InChIKey is IBFLUOVGAKPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2.ClH/c1-2-3-4-9-20-16-6-5-15(17)12-14(16)13-18-7-10-19-11-8-18;/h5-6,12H,2-4,7-11,13H2,1H3;1H.
What are the key properties of 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride?
4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride has a molecular weight of 334.29 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pentoxyphenyl)methyl]morpholin-4-ium chloride is sourced from PubChem (CID 44655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).