2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine

C17H27NO2 — CID 906865

IUPAC2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
SMILESCOc1ccccc1[C@]1(CCN)CCO[C@H](C(C)C)C1
InChIInChI=1S/C17H27NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12,18H2,1-3H3/t16-,17+/m0/s1
InChIKeyUBPJRGWVQZCLHX-DLBZAZTESA-N
MW277.41 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine

2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine (PubChem CID 906865) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
PubChem CID906865
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
SMILESCOc1ccccc1[C@]1(CCN)CCO[C@H](C(C)C)C1
InChIInChI=1S/C17H27NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12,18H2,1-3H3/t16-,17+/m0/s1
InChIKeyUBPJRGWVQZCLHX-DLBZAZTESA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine?
The IUPAC name of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine (CID 906865) is 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine.
What is the SMILES notation for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine?
The canonical SMILES for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine is COc1ccccc1[C@]1(CCN)CCO[C@H](C(C)C)C1.
What is the InChIKey of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine?
The InChIKey is UBPJRGWVQZCLHX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12,18H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine?
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine is sourced from PubChem (CID 906865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).