(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride

C18H24Cl3N3O — CID 143143382

IUPAC(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCCOc1ncc(Cl)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C18H22ClN3O.2ClH/c1-2-23-18-14(10-15(19)12-22-18)11-21-16-8-9-20-17(16)13-6-4-3-5-7-13;;/h3-7,10,12,16-17,20-21H,2,8-9,11H2,1H3;2*1H/t16-,17-;;/m0../s1
InChIKeyXNEBHDUBBXKVLX-SZKOKKDDSA-N
MW404.77 g/mol
LogP4.17
Rot. Bonds6

About (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride

(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride (PubChem CID 143143382) has the molecular formula C18H24Cl3N3O and a molecular weight of 404.77 g/mol. Its IUPAC name is (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
PubChem CID143143382
Molecular FormulaC18H24Cl3N3O
Molecular Weight404.77 g/mol
Exact Mass403.10
IUPAC Name(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
SMILESCCOc1ncc(Cl)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C18H22ClN3O.2ClH/c1-2-23-18-14(10-15(19)12-22-18)11-21-16-8-9-20-17(16)13-6-4-3-5-7-13;;/h3-7,10,12,16-17,20-21H,2,8-9,11H2,1H3;2*1H/t16-,17-;;/m0../s1
InChIKeyXNEBHDUBBXKVLX-SZKOKKDDSA-N
XLogP4.17
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[(2-ethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54131867
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
(2S,3S)-N-[(2,3-dichlorophenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11659767
(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
CID 90859431
(2S,3R)-N-benzyl-2-phenylpyrrolidin-3-amine
CID 11499795
N-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 21477704
(2S,3S)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70199342
(2R,3R)-N-[(5-ethylfuran-2-yl)methyl]-2-phenylpyrrolidin-3-amine
CID 69249184
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[[3-(4-ethylphenoxy)phenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 59730567
(2R,3R)-N-[[3-(4-ethylphenoxy)phenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 69249147

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride (CID 143143382) is (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride is CCOc1ncc(Cl)cc1CN[C@H]1CCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride?
The InChIKey is XNEBHDUBBXKVLX-SZKOKKDDSA-N. The full InChI is InChI=1S/C18H22ClN3O.2ClH/c1-2-23-18-14(10-15(19)12-22-18)11-21-16-8-9-20-17(16)13-6-4-3-5-7-13;;/h3-7,10,12,16-17,20-21H,2,8-9,11H2,1H3;2*1H/t16-,17-;;/m0../s1.
What are the key properties of (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride?
(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride has a molecular weight of 404.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 143143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).