butyl-[4-(2,5-dichlorophenoxy)butyl]azanium

C14H22Cl2NO+ — CID 2261994

IUPACbutyl-[4-(2,5-dichlorophenoxy)butyl]azanium
SMILESCCCC[NH2+]CCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-11-12(15)6-7-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3/p+1
InChIKeyQXEWFQJJPMLVNJ-UHFFFAOYSA-O
MW291.24 g/mol
LogP3.52
Rot. Bonds9

About butyl-[4-(2,5-dichlorophenoxy)butyl]azanium

butyl-[4-(2,5-dichlorophenoxy)butyl]azanium (PubChem CID 2261994) has the molecular formula C14H22Cl2NO+ and a molecular weight of 291.24 g/mol. Its IUPAC name is butyl-[4-(2,5-dichlorophenoxy)butyl]azanium.

Molecular Properties

Compound Namebutyl-[4-(2,5-dichlorophenoxy)butyl]azanium
PubChem CID2261994
Molecular FormulaC14H22Cl2NO+
Molecular Weight291.24 g/mol
Exact Mass290.11
IUPAC Namebutyl-[4-(2,5-dichlorophenoxy)butyl]azanium
SMILESCCCC[NH2+]CCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-11-12(15)6-7-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3/p+1
InChIKeyQXEWFQJJPMLVNJ-UHFFFAOYSA-O
XLogP3.52
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.52
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

butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
3-(2,5-dichlorophenoxy)propyl-(2-hydroxyethyl)azanium
CID 7460356
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
6-(2,4-dichlorophenoxy)hexyl-(2-hydroxyethyl)azanium
CID 2247482
butyl-[6-(2-fluorophenoxy)hexyl]azanium
CID 2251024
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
4-chloro-2-hexadecoxyphenol
CID 19014164
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
4-chloro-2-pentoxybenzonitrile
CID 63094612
1-(2,5-dichlorophenoxy)pentan-3-one
CID 39349556

Frequently Asked Questions

What is the IUPAC name of butyl-[4-(2,5-dichlorophenoxy)butyl]azanium?
The IUPAC name of butyl-[4-(2,5-dichlorophenoxy)butyl]azanium (CID 2261994) is butyl-[4-(2,5-dichlorophenoxy)butyl]azanium.
What is the SMILES notation for butyl-[4-(2,5-dichlorophenoxy)butyl]azanium?
The canonical SMILES for butyl-[4-(2,5-dichlorophenoxy)butyl]azanium is CCCC[NH2+]CCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of butyl-[4-(2,5-dichlorophenoxy)butyl]azanium?
The InChIKey is QXEWFQJJPMLVNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21Cl2NO/c1-2-3-8-17-9-4-5-10-18-14-11-12(15)6-7-13(14)16/h6-7,11,17H,2-5,8-10H2,1H3/p+1.
What are the key properties of butyl-[4-(2,5-dichlorophenoxy)butyl]azanium?
butyl-[4-(2,5-dichlorophenoxy)butyl]azanium has a molecular weight of 291.24 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-(2,5-dichlorophenoxy)butyl]azanium is sourced from PubChem (CID 2261994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).