2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol

C14H22N2O3S — CID 114797376

IUPAC2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
SMILESNCc1ccc(CS(=O)(=O)N2CCC(CCO)C2)cc1
InChIInChI=1S/C14H22N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-16)6-8-17/h1-4,13,17H,5-11,15H2
InChIKeyPQSXYALVGCUXQP-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.68
Rot. Bonds6

About 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol

2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol (PubChem CID 114797376) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
PubChem CID114797376
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
SMILESNCc1ccc(CS(=O)(=O)N2CCC(CCO)C2)cc1
InChIInChI=1S/C14H22N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-16)6-8-17/h1-4,13,17H,5-11,15H2
InChIKeyPQSXYALVGCUXQP-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol (CID 114797376) is 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol is NCc1ccc(CS(=O)(=O)N2CCC(CCO)C2)cc1.
What is the InChIKey of 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol?
The InChIKey is PQSXYALVGCUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c15-9-12-1-3-14(4-2-12)11-20(18,19)16-7-5-13(10-16)6-8-17/h1-4,13,17H,5-11,15H2.
What are the key properties of 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol?
2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol has a molecular weight of 298.41 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114797376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).