6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

C22H23N3O2 — CID 46846307

IUPAC6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
InChIKeyMKBQBMWQPUXDQQ-IERDGZPVSA-N
MW361.45 g/mol
LogP3.67
Rot. Bonds6

About 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine

6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 46846307) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID46846307
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESNc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
InChIKeyMKBQBMWQPUXDQQ-IERDGZPVSA-N
XLogP3.67
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 46846307) is 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine is Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is MKBQBMWQPUXDQQ-IERDGZPVSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine?
6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 361.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 46846307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).