3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium

C20H28NO2+ — CID 7375818

IUPAC3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
SMILESCc1ccc(OCCC[NH2+]C[C@H](C)O)c(Cc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-16-9-10-20(23-12-6-11-21-15-17(2)22)19(13-16)14-18-7-4-3-5-8-18/h3-5,7-10,13,17,21-22H,6,11-12,14-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyRLNFCVQVCUBEIR-KRWDZBQOSA-O
MW314.45 g/mol
LogP2.30
Rot. Bonds9

About 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium

3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium (PubChem CID 7375818) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
PubChem CID7375818
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
SMILESCc1ccc(OCCC[NH2+]C[C@H](C)O)c(Cc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-16-9-10-20(23-12-6-11-21-15-17(2)22)19(13-16)14-18-7-4-3-5-8-18/h3-5,7-10,13,17,21-22H,6,11-12,14-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyRLNFCVQVCUBEIR-KRWDZBQOSA-O
XLogP2.30
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(2-benzyl-4-methylphenoxy)ethylamino]propan-2-ol
CID 7374885
2-(2-benzyl-4-methylphenoxy)ethanol
CID 156845812
2-(2-benzyl-4-methylphenoxy)propane-1,3-diol
CID 175325804
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol
CID 2231726
1-[2-(2-benzyl-4-methylphenoxy)ethyl]imidazole;hydrochloride
CID 2993981
1-[2-[2-(2-benzyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;hydrochloride
CID 2996315
1-benzyl-4-methyl-2-propan-2-ylbenzene
CID 59400391
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
(2R)-1-[2-[2-(2-benzyl-4-chlorophenoxy)ethoxy]ethylamino]propan-2-ol
CID 2231761
2-benzyl-1-propoxy-4-propylbenzene
CID 170893890
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium (CID 7375818) is 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium is Cc1ccc(OCCC[NH2+]C[C@H](C)O)c(Cc2ccccc2)c1.
What is the InChIKey of 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is RLNFCVQVCUBEIR-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H27NO2/c1-16-9-10-20(23-12-6-11-21-15-17(2)22)19(13-16)14-18-7-4-3-5-8-18/h3-5,7-10,13,17,21-22H,6,11-12,14-15H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium?
3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 7375818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).