(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

C26H43NO2 — CID 124768306

IUPAC(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESC[C@H](NC[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C26H43NO2/c1-18(24-14-19-7-8-20(24)13-19)27-15-22(28)16-29-23-11-9-21(10-12-23)26(5,6)17-25(2,3)4/h9-12,18-20,22,24,27-28H,7-8,13-17H2,1-6H3/t18-,19-,20-,22+,24-/m0/s1
InChIKeyKARZSFYUDKYCEY-XWNBTUGQSA-N
MW401.64 g/mol
LogP5.55
Rot. Bonds9

About (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol

(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (PubChem CID 124768306) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
PubChem CID124768306
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
SMILESC[C@H](NC[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C26H43NO2/c1-18(24-14-19-7-8-20(24)13-19)27-15-22(28)16-29-23-11-9-21(10-12-23)26(5,6)17-25(2,3)4/h9-12,18-20,22,24,27-28H,7-8,13-17H2,1-6H3/t18-,19-,20-,22+,24-/m0/s1
InChIKeyKARZSFYUDKYCEY-XWNBTUGQSA-N
XLogP5.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 100798877
4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 124720750
(2R)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768110
(2R)-1-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768112
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 4851511
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 60635528
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 98285003
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 41324154
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propan-2-ol
CID 60884968
1-(1-cyclopropylethylamino)-3-(4-methylphenoxy)propan-2-ol
CID 54938847

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol (CID 124768306) is (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is C[C@H](NC[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
The InChIKey is KARZSFYUDKYCEY-XWNBTUGQSA-N. The full InChI is InChI=1S/C26H43NO2/c1-18(24-14-19-7-8-20(24)13-19)27-15-22(28)16-29-23-11-9-21(10-12-23)26(5,6)17-25(2,3)4/h9-12,18-20,22,24,27-28H,7-8,13-17H2,1-6H3/t18-,19-,20-,22+,24-/m0/s1.
What are the key properties of (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol?
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol has a molecular weight of 401.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 124768306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).