2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium

C15H28N2O+2 — CID 6947774

IUPAC2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium
SMILESCC[NH+](CC)CCOc1ccc(C[C@H](C)[NH3+])cc1
InChIInChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-15-8-6-14(7-9-15)12-13(3)16/h6-9,13H,4-5,10-12,16H2,1-3H3/p+2/t13-/m0/s1
InChIKeyYWNKYDNXGXUSET-ZDUSSCGKSA-P
MW252.40 g/mol
LogP0.16
Rot. Bonds8

About 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium

2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium (PubChem CID 6947774) has the molecular formula C15H28N2O+2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium
PubChem CID6947774
Molecular FormulaC15H28N2O+2
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium
SMILESCC[NH+](CC)CCOc1ccc(C[C@H](C)[NH3+])cc1
InChIInChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-15-8-6-14(7-9-15)12-13(3)16/h6-9,13H,4-5,10-12,16H2,1-3H3/p+2/t13-/m0/s1
InChIKeyYWNKYDNXGXUSET-ZDUSSCGKSA-P
XLogP0.16
TPSA41.31 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

diethyl-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]azanium
CID 2246292
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
3-(4-bromophenoxy)propyl-diethylazanium
CID 2057944
diethyl-[5-(4-fluorophenoxy)pentyl]azanium
CID 2248117
2-(4-ethylphenoxy)ethyl-bis(prop-2-enyl)azanium
CID 7439785
1-(4-propoxyphenyl)propan-2-amine;hydrochloride
CID 3027264
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
(2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-2-amine
CID 827396
1-(2-methylpropyl)-4-[2-(2-methylpropylsulfanyl)ethoxy]benzene
CID 139383888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium?
The IUPAC name of 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium (CID 6947774) is 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium.
What is the SMILES notation for 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium?
The canonical SMILES for 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium is CC[NH+](CC)CCOc1ccc(C[C@H](C)[NH3+])cc1.
What is the InChIKey of 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium?
The InChIKey is YWNKYDNXGXUSET-ZDUSSCGKSA-P. The full InChI is InChI=1S/C15H26N2O/c1-4-17(5-2)10-11-18-15-8-6-14(7-9-15)12-13(3)16/h6-9,13H,4-5,10-12,16H2,1-3H3/p+2/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium?
2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium has a molecular weight of 252.40 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-azaniumylpropyl]phenoxy]ethyl-diethylazanium is sourced from PubChem (CID 6947774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).