1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol

C21H27BrN2O2 — CID 162439601

IUPAC1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O2/c1-15-8-18(22)10-19(9-15)23-12-16-2-4-17(5-3-16)13-24-7-6-21(26)11-20(24)14-25/h2-5,8-10,20-21,23,25-26H,6-7,11-14H2,1H3
InChIKeyLWDFJCAMMUXLCO-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.69
Rot. Bonds6

About 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol

1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 162439601) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID162439601
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1
InChIInChI=1S/C21H27BrN2O2/c1-15-8-18(22)10-19(9-15)23-12-16-2-4-17(5-3-16)13-24-7-6-21(26)11-20(24)14-25/h2-5,8-10,20-21,23,25-26H,6-7,11-14H2,1H3
InChIKeyLWDFJCAMMUXLCO-UHFFFAOYSA-N
XLogP3.69
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol (CID 162439601) is 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol is Cc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1.
What is the InChIKey of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is LWDFJCAMMUXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-15-8-18(22)10-19(9-15)23-12-16-2-4-17(5-3-16)13-24-7-6-21(26)11-20(24)14-25/h2-5,8-10,20-21,23,25-26H,6-7,11-14H2,1H3.
What are the key properties of 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol?
1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 419.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-bromo-5-methylanilino)methyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 162439601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).