4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol

C18H20Cl2N2O2 — CID 71536047

IUPAC4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C18H20Cl2N2O2/c19-15-2-4-17(23)13(8-15)10-21-6-1-7-22(12-21)11-14-9-16(20)3-5-18(14)24/h2-5,8-9,23-24H,1,6-7,10-12H2
InChIKeyVKLMKXGECOWHAF-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.07
Rot. Bonds4

About 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol

4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol (PubChem CID 71536047) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
PubChem CID71536047
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C18H20Cl2N2O2/c19-15-2-4-17(23)13(8-15)10-21-6-1-7-22(12-21)11-14-9-16(20)3-5-18(14)24/h2-5,8-9,23-24H,1,6-7,10-12H2
InChIKeyVKLMKXGECOWHAF-UHFFFAOYSA-N
XLogP4.07
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol (CID 71536047) is 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCCN(Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
The InChIKey is VKLMKXGECOWHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c19-15-2-4-17(23)13(8-15)10-21-6-1-7-22(12-21)11-14-9-16(20)3-5-18(14)24/h2-5,8-9,23-24H,1,6-7,10-12H2.
What are the key properties of 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol?
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol has a molecular weight of 367.28 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol is sourced from PubChem (CID 71536047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).