1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol

C20H27BrN2O2 — CID 73346617

IUPAC1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol
SMILESCN1CCCC(CNCC(O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C20H27BrN2O2/c1-23-8-2-3-15(13-23)11-22-12-19(24)14-25-20-7-5-16-9-18(21)6-4-17(16)10-20/h4-7,9-10,15,19,22,24H,2-3,8,11-14H2,1H3
InChIKeyUMLNTNBYSXPHKC-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.27
Rot. Bonds7

About 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol

1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol (PubChem CID 73346617) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol
PubChem CID73346617
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol
SMILESCN1CCCC(CNCC(O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C20H27BrN2O2/c1-23-8-2-3-15(13-23)11-22-12-19(24)14-25-20-7-5-16-9-18(21)6-4-17(16)10-20/h4-7,9-10,15,19,22,24H,2-3,8,11-14H2,1H3
InChIKeyUMLNTNBYSXPHKC-UHFFFAOYSA-N
XLogP3.27
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol (CID 73346617) is 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol is CN1CCCC(CNCC(O)COc2ccc3cc(Br)ccc3c2)C1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol?
The InChIKey is UMLNTNBYSXPHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-23-8-2-3-15(13-23)11-22-12-19(24)14-25-20-7-5-16-9-18(21)6-4-17(16)10-20/h4-7,9-10,15,19,22,24H,2-3,8,11-14H2,1H3.
What are the key properties of 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol?
1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol has a molecular weight of 407.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)oxy-3-[(1-methylpiperidin-3-yl)methylamino]propan-2-ol is sourced from PubChem (CID 73346617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).