(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol

C29H51NO3 — CID 138705943

IUPAC(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol
SMILESCCCCCCCCCCCCCC[C@@H]1OCC(C)(C)O[C@@H]1[C@@H](CO)NCc1ccccc1
InChIInChI=1S/C29H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27-28(33-29(2,3)24-32-27)26(23-31)30-22-25-19-16-15-17-20-25/h15-17,19-20,26-28,30-31H,4-14,18,21-24H2,1-3H3/t26-,27+,28-/m1/s1
InChIKeyQOWQDZXCYDWLKZ-OZNIXHKMSA-N
MW461.73 g/mol
LogP6.79
Rot. Bonds18

About (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol

(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol (PubChem CID 138705943) has the molecular formula C29H51NO3 and a molecular weight of 461.73 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol
PubChem CID138705943
Molecular FormulaC29H51NO3
Molecular Weight461.73 g/mol
Exact Mass461.39
IUPAC Name(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol
SMILESCCCCCCCCCCCCCC[C@@H]1OCC(C)(C)O[C@@H]1[C@@H](CO)NCc1ccccc1
InChIInChI=1S/C29H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27-28(33-29(2,3)24-32-27)26(23-31)30-22-25-19-16-15-17-20-25/h15-17,19-20,26-28,30-31H,4-14,18,21-24H2,1-3H3/t26-,27+,28-/m1/s1
InChIKeyQOWQDZXCYDWLKZ-OZNIXHKMSA-N
XLogP6.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol?
The IUPAC name of (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol (CID 138705943) is (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol.
What is the SMILES notation for (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol?
The canonical SMILES for (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol is CCCCCCCCCCCCCC[C@@H]1OCC(C)(C)O[C@@H]1[C@@H](CO)NCc1ccccc1.
What is the InChIKey of (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol?
The InChIKey is QOWQDZXCYDWLKZ-OZNIXHKMSA-N. The full InChI is InChI=1S/C29H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27-28(33-29(2,3)24-32-27)26(23-31)30-22-25-19-16-15-17-20-25/h15-17,19-20,26-28,30-31H,4-14,18,21-24H2,1-3H3/t26-,27+,28-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol?
(2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol has a molecular weight of 461.73 g/mol, XLogP of 6.79, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-2-[(2R,3S)-6,6-dimethyl-3-tetradecyl-1,4-dioxan-2-yl]ethanol is sourced from PubChem (CID 138705943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).