(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol

C21H28N2O — CID 98848116

IUPAC(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol
SMILESCc1ccc([C@H](O)CN[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O/c1-16-8-10-19(11-9-16)21(24)14-22-20-12-13-23(15-20)17(2)18-6-4-3-5-7-18/h3-11,17,20-22,24H,12-15H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeySQEYKBCFCWYXQL-DUXKGJEZSA-N
MW324.47 g/mol
LogP3.45
Rot. Bonds6

About (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol

(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol (PubChem CID 98848116) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol
PubChem CID98848116
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol
SMILESCc1ccc([C@H](O)CN[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O/c1-16-8-10-19(11-9-16)21(24)14-22-20-12-13-23(15-20)17(2)18-6-4-3-5-7-18/h3-11,17,20-22,24H,12-15H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeySQEYKBCFCWYXQL-DUXKGJEZSA-N
XLogP3.45
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol?
The IUPAC name of (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol (CID 98848116) is (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol?
The canonical SMILES for (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol is Cc1ccc([C@H](O)CN[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol?
The InChIKey is SQEYKBCFCWYXQL-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-8-10-19(11-9-16)21(24)14-22-20-12-13-23(15-20)17(2)18-6-4-3-5-7-18/h3-11,17,20-22,24H,12-15H2,1-2H3/t17-,20-,21-/m1/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol?
(1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol has a molecular weight of 324.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylphenyl)-2-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]ethanol is sourced from PubChem (CID 98848116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).