(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine

C20H27N3O2 — CID 90302116

IUPAC(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine
SMILESCC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)N)cc3)C2)ccn1
InChIInChI=1S/C20H27N3O2/c1-14(2)24-20-12-17(8-10-22-20)23-11-9-19(13-23)25-18-6-4-16(5-7-18)15(3)21/h4-8,10,12,14-15,19H,9,11,13,21H2,1-3H3/t15-,19+/m0/s1
InChIKeyLVGNWFFODYGCJQ-HNAYVOBHSA-N
MW341.46 g/mol
LogP3.55
Rot. Bonds6

About (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine

(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine (PubChem CID 90302116) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine
PubChem CID90302116
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine
SMILESCC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)N)cc3)C2)ccn1
InChIInChI=1S/C20H27N3O2/c1-14(2)24-20-12-17(8-10-22-20)23-11-9-19(13-23)25-18-6-4-16(5-7-18)15(3)21/h4-8,10,12,14-15,19H,9,11,13,21H2,1-3H3/t15-,19+/m0/s1
InChIKeyLVGNWFFODYGCJQ-HNAYVOBHSA-N
XLogP3.55
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine (CID 90302116) is (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine is CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)N)cc3)C2)ccn1.
What is the InChIKey of (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine?
The InChIKey is LVGNWFFODYGCJQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)24-20-12-17(8-10-22-20)23-11-9-19(13-23)25-18-6-4-16(5-7-18)15(3)21/h4-8,10,12,14-15,19H,9,11,13,21H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine?
(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine has a molecular weight of 341.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethanamine is sourced from PubChem (CID 90302116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).