3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol

C21H28N2O2 — CID 124627981

IUPAC3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
SMILESC[C@@H](Nc1cccc(CN2CCC(CO)CC2)c1)c1cccc(O)c1
InChIInChI=1S/C21H28N2O2/c1-16(19-5-3-7-21(25)13-19)22-20-6-2-4-18(12-20)14-23-10-8-17(15-24)9-11-23/h2-7,12-13,16-17,22,24-25H,8-11,14-15H2,1H3/t16-/m1/s1
InChIKeyLOKMYSFEORXYMU-MRXNPFEDSA-N
MW340.47 g/mol
LogP3.77
Rot. Bonds6

About 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol

3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol (PubChem CID 124627981) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol.

Molecular Properties

Compound Name3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
PubChem CID124627981
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol
SMILESC[C@@H](Nc1cccc(CN2CCC(CO)CC2)c1)c1cccc(O)c1
InChIInChI=1S/C21H28N2O2/c1-16(19-5-3-7-21(25)13-19)22-20-6-2-4-18(12-20)14-23-10-8-17(15-24)9-11-23/h2-7,12-13,16-17,22,24-25H,8-11,14-15H2,1H3/t16-/m1/s1
InChIKeyLOKMYSFEORXYMU-MRXNPFEDSA-N
XLogP3.77
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol?
The IUPAC name of 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol (CID 124627981) is 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol.
What is the SMILES notation for 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol?
The canonical SMILES for 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol is C[C@@H](Nc1cccc(CN2CCC(CO)CC2)c1)c1cccc(O)c1.
What is the InChIKey of 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol?
The InChIKey is LOKMYSFEORXYMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(19-5-3-7-21(25)13-19)22-20-6-2-4-18(12-20)14-23-10-8-17(15-24)9-11-23/h2-7,12-13,16-17,22,24-25H,8-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol?
3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol has a molecular weight of 340.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]ethyl]phenol is sourced from PubChem (CID 124627981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).