(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine

C20H26N2O2 — CID 120770232

IUPAC(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCOCCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H26N2O2/c1-23-11-12-24-18-9-7-16(8-10-18)13-22-14-19(20(21)15-22)17-5-3-2-4-6-17/h2-10,19-20H,11-15,21H2,1H3/t19-,20+/m0/s1
InChIKeyUOTFTRFMRAWERM-VQTJNVASSA-N
MW326.44 g/mol
LogP2.64
Rot. Bonds7

About (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770232) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770232
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
SMILESCOCCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H26N2O2/c1-23-11-12-24-18-9-7-16(8-10-18)13-22-14-19(20(21)15-22)17-5-3-2-4-6-17/h2-10,19-20H,11-15,21H2,1H3/t19-,20+/m0/s1
InChIKeyUOTFTRFMRAWERM-VQTJNVASSA-N
XLogP2.64
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114
(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120770063
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766928
(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803979
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 129353823
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine (CID 120770232) is (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine is COCCOc1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is UOTFTRFMRAWERM-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-23-11-12-24-18-9-7-16(8-10-18)13-22-14-19(20(21)15-22)17-5-3-2-4-6-17/h2-10,19-20H,11-15,21H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 326.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120770232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).