(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride

C12H20Cl2N2O — CID 70264436

IUPAC(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride
SMILESCNCc1ccc([C@H]2C[C@@H](O)CN2)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O.2ClH/c1-13-7-9-2-4-10(5-3-9)12-6-11(15)8-14-12;;/h2-5,11-15H,6-8H2,1H3;2*1H/t11-,12-;;/m1../s1
InChIKeyBIGBROFMMHPMSE-MBORUXJMSA-N
MW279.21 g/mol
LogP1.64
Rot. Bonds3

About (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride

(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 70264436) has the molecular formula C12H20Cl2N2O and a molecular weight of 279.21 g/mol. Its IUPAC name is (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID70264436
Molecular FormulaC12H20Cl2N2O
Molecular Weight279.21 g/mol
Exact Mass278.10
IUPAC Name(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride
SMILESCNCc1ccc([C@H]2C[C@@H](O)CN2)cc1.Cl.Cl
InChIInChI=1S/C12H18N2O.2ClH/c1-13-7-9-2-4-10(5-3-9)12-6-11(15)8-14-12;;/h2-5,11-15H,6-8H2,1H3;2*1H/t11-,12-;;/m1../s1
InChIKeyBIGBROFMMHPMSE-MBORUXJMSA-N
XLogP1.64
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride (CID 70264436) is (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride is CNCc1ccc([C@H]2C[C@@H](O)CN2)cc1.Cl.Cl.
What is the InChIKey of (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is BIGBROFMMHPMSE-MBORUXJMSA-N. The full InChI is InChI=1S/C12H18N2O.2ClH/c1-13-7-9-2-4-10(5-3-9)12-6-11(15)8-14-12;;/h2-5,11-15H,6-8H2,1H3;2*1H/t11-,12-;;/m1../s1.
What are the key properties of (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride?
(3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 279.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[4-(methylaminomethyl)phenyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 70264436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).