(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol

C20H35NO2 — CID 71458556

IUPAC(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
SMILESCCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
InChIKeyYEYZALQTJCVXIJ-HXUWFJFHSA-N
MW321.50 g/mol
LogP3.86
Rot. Bonds13

About (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol

(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol (PubChem CID 71458556) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
PubChem CID71458556
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Name(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol
SMILESCCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
InChIKeyYEYZALQTJCVXIJ-HXUWFJFHSA-N
XLogP3.86
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol?
The IUPAC name of (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol (CID 71458556) is (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol.
What is the SMILES notation for (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol?
The canonical SMILES for (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol is CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1.
What is the InChIKey of (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol?
The InChIKey is YEYZALQTJCVXIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol?
(2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol has a molecular weight of 321.50 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol is sourced from PubChem (CID 71458556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).