(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

C23H26ClN3O — CID 120770063

IUPAC(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(OCc3ccncc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H25N3O.ClH/c24-23-16-26(15-22(23)20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)27-17-19-10-12-25-13-11-19;/h1-13,22-23H,14-17,24H2;1H/t22-,23+;/m0./s1
InChIKeyBJHUGDMNSBHXIB-PEADMDKFSA-N
MW395.93 g/mol
LogP4.01
Rot. Bonds6

About (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120770063) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120770063
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(OCc3ccncc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H25N3O.ClH/c24-23-16-26(15-22(23)20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)27-17-19-10-12-25-13-11-19;/h1-13,22-23H,14-17,24H2;1H/t22-,23+;/m0./s1
InChIKeyBJHUGDMNSBHXIB-PEADMDKFSA-N
XLogP4.01
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride with MolForge

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Related Compounds

4-methyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 120909570
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 129353823
(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
(3S,4R)-1-[(1-methylbenzimidazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770285
(3S,4R)-1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760770
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (CID 120770063) is (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2ccc(OCc3ccncc3)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is BJHUGDMNSBHXIB-PEADMDKFSA-N. The full InChI is InChI=1S/C23H25N3O.ClH/c24-23-16-26(15-22(23)20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)27-17-19-10-12-25-13-11-19;/h1-13,22-23H,14-17,24H2;1H/t22-,23+;/m0./s1.
What are the key properties of (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).