[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium

C17H30NO3+ — CID 7165393

IUPAC[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
SMILESCCc1ccc(OCCOC[C@@H](O)C[NH2+][C@H](C)CC)cc1
InChIInChI=1S/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/p+1/t14-,16+/m1/s1
InChIKeyRAVMMGYAVHCQEN-ZBFHGGJFSA-O
MW296.43 g/mol
LogP1.37
Rot. Bonds11

About [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium

[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium (PubChem CID 7165393) has the molecular formula C17H30NO3+ and a molecular weight of 296.43 g/mol. Its IUPAC name is [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
PubChem CID7165393
Molecular FormulaC17H30NO3+
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
SMILESCCc1ccc(OCCOC[C@@H](O)C[NH2+][C@H](C)CC)cc1
InChIInChI=1S/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/p+1/t14-,16+/m1/s1
InChIKeyRAVMMGYAVHCQEN-ZBFHGGJFSA-O
XLogP1.37
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
CID 53347350
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
1-ethyl-4-(2-propan-2-yloxyethoxy)benzene
CID 60643723
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345
[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
CID 2184785
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
CID 7998782

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium?
The IUPAC name of [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium (CID 7165393) is [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium.
What is the SMILES notation for [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium?
The canonical SMILES for [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium is CCc1ccc(OCCOC[C@@H](O)C[NH2+][C@H](C)CC)cc1.
What is the InChIKey of [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium?
The InChIKey is RAVMMGYAVHCQEN-ZBFHGGJFSA-O. The full InChI is InChI=1S/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/p+1/t14-,16+/m1/s1.
What are the key properties of [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium?
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium has a molecular weight of 296.43 g/mol, XLogP of 1.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium is sourced from PubChem (CID 7165393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).