1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium

C14H21ClNO+ — CID 2247390

IUPAC1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
SMILESCc1ccc(OCCC[NH+]2CCCC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-12-5-6-14(13(15)11-12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyCZFNZDOCDHGYRN-UHFFFAOYSA-O
MW254.78 g/mol
LogP2.10
Rot. Bonds5

About 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium

1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium (PubChem CID 2247390) has the molecular formula C14H21ClNO+ and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
PubChem CID2247390
Molecular FormulaC14H21ClNO+
Molecular Weight254.78 g/mol
Exact Mass254.13
IUPAC Name1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
SMILESCc1ccc(OCCC[NH+]2CCCC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-12-5-6-14(13(15)11-12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyCZFNZDOCDHGYRN-UHFFFAOYSA-O
XLogP2.10
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 52.10
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

1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2057664
1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
CID 2262285
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium?
The IUPAC name of 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium (CID 2247390) is 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium is Cc1ccc(OCCC[NH+]2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium?
The InChIKey is CZFNZDOCDHGYRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20ClNO/c1-12-5-6-14(13(15)11-12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1.
What are the key properties of 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium?
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium has a molecular weight of 254.78 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium is sourced from PubChem (CID 2247390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).