(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol

C23H39NO2 — CID 141041480

IUPAC(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol
SMILESCCCCCCCCCCCC[C@H]1OC[C@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(25)21(19-26-22)24-18-20-15-12-11-13-16-20/h11-13,15-16,21-25H,2-10,14,17-19H2,1H3/t21-,22+,23-/m0/s1
InChIKeyYUMBCGZTOWTFEJ-ZRBLBEILSA-N
MW361.57 g/mol
LogP5.22
Rot. Bonds14

About (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol

(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol (PubChem CID 141041480) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol
PubChem CID141041480
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol
SMILESCCCCCCCCCCCC[C@H]1OC[C@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(25)21(19-26-22)24-18-20-15-12-11-13-16-20/h11-13,15-16,21-25H,2-10,14,17-19H2,1H3/t21-,22+,23-/m0/s1
InChIKeyYUMBCGZTOWTFEJ-ZRBLBEILSA-N
XLogP5.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-((((1R)-2-hydroxy-1-phenylethyl)amino)methyl)pyrrolidine-3,4-diol
CID 11425273
(2R,3R,4S,5S)-2-(Hydroxymethyl)-5-phenylpyrrolidine-3,4-diol
CID 9837195
[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate
CID 6610309
2-Propanol, 1-[(1-methylethyl)amino]-3-(3-phenyl
CID 12797747
1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-[(4-Tert-butylcyclohexyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882825
(1S)-2-(3-phenylpropoxy)-1-[(2R)-piperidin-2-yl]ethanol
CID 14201550
CID 16196804
CID 16196804
(1S)-2-(3-phenylpropoxy)-1-[(2S)-piperidin-2-yl]ethanol
CID 21595423
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol
CID 118707314
(2S,3S,4R)-4-amino-2-[2-(4-dodecylphenyl)ethyl]oxolan-3-ol
CID 137635845
(2S,3S,4R)-4-amino-2-[2-(4-decylphenyl)ethyl]oxolan-3-ol
CID 137647661

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol?
The IUPAC name of (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol (CID 141041480) is (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol?
The canonical SMILES for (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol is CCCCCCCCCCCC[C@H]1OC[C@H](NCc2ccccc2)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol?
The InChIKey is YUMBCGZTOWTFEJ-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(25)21(19-26-22)24-18-20-15-12-11-13-16-20/h11-13,15-16,21-25H,2-10,14,17-19H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol?
(2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol has a molecular weight of 361.57 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(benzylamino)-2-dodecyloxolan-3-ol is sourced from PubChem (CID 141041480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).