4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium

C18H23ClNO+ — CID 2182151

IUPAC4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CCCCOc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H22ClNO/c1-15(16-7-3-2-4-8-16)20-13-5-6-14-21-18-11-9-17(19)10-12-18/h2-4,7-12,15,20H,5-6,13-14H2,1H3/p+1/t15-/m0/s1
InChIKeyDMVIYWDTKQDJKV-HNNXBMFYSA-O
MW304.84 g/mol
LogP3.82
Rot. Bonds8

About 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium

4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium (PubChem CID 2182151) has the molecular formula C18H23ClNO+ and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium
PubChem CID2182151
Molecular FormulaC18H23ClNO+
Molecular Weight304.84 g/mol
Exact Mass304.15
IUPAC Name4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CCCCOc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H22ClNO/c1-15(16-7-3-2-4-8-16)20-13-5-6-14-21-18-11-9-17(19)10-12-18/h2-4,7-12,15,20H,5-6,13-14H2,1H3/p+1/t15-/m0/s1
InChIKeyDMVIYWDTKQDJKV-HNNXBMFYSA-O
XLogP3.82
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.82
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

3-naphthalen-1-yloxypropyl-[(1R)-1-phenylethyl]azanium
CID 2183627
[(1S)-1-(4-chlorophenyl)ethyl]-[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]azanium
CID 2045527
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
(1S)-1-(4-chlorophenyl)-3-phenoxypropan-1-amine
CID 51889884
1-[bis(2-phenoxyethoxy)methyl]-4-chlorobenzene
CID 71345800
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
N-[4-(4-chlorophenoxy)butyl]-3-methylbutan-1-amine
CID 82104298
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
CID 70013344
[(2R)-2-hydroxy-2-phenylethyl]-[(1R)-1-phenylethyl]azanium
CID 2102131
(1R)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63364444

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium (CID 2182151) is 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]CCCCOc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is DMVIYWDTKQDJKV-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22ClNO/c1-15(16-7-3-2-4-8-16)20-13-5-6-14-21-18-11-9-17(19)10-12-18/h2-4,7-12,15,20H,5-6,13-14H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium?
4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 304.84 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)butyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 2182151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).