4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol

C20H32Cl4N2O2 — CID 98505517

IUPAC4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol
SMILESC[C@@H](Cl)CN(Cc1cc(CN(C[C@@H](C)Cl)C[C@@H](C)Cl)c(O)cc1O)C[C@@H](C)Cl
InChIInChI=1S/C20H32Cl4N2O2/c1-13(21)7-25(8-14(2)22)11-17-5-18(20(28)6-19(17)27)12-26(9-15(3)23)10-16(4)24/h5-6,13-16,27-28H,7-12H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyWNASTKNKLFHUNC-KLHDSHLOSA-N
MW474.30 g/mol
LogP5.21
Rot. Bonds12

About 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol

4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol (PubChem CID 98505517) has the molecular formula C20H32Cl4N2O2 and a molecular weight of 474.30 g/mol. Its IUPAC name is 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol
PubChem CID98505517
Molecular FormulaC20H32Cl4N2O2
Molecular Weight474.30 g/mol
Exact Mass472.12
IUPAC Name4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol
SMILESC[C@@H](Cl)CN(Cc1cc(CN(C[C@@H](C)Cl)C[C@@H](C)Cl)c(O)cc1O)C[C@@H](C)Cl
InChIInChI=1S/C20H32Cl4N2O2/c1-13(21)7-25(8-14(2)22)11-17-5-18(20(28)6-19(17)27)12-26(9-15(3)23)10-16(4)24/h5-6,13-16,27-28H,7-12H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyWNASTKNKLFHUNC-KLHDSHLOSA-N
XLogP5.21
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol?
The IUPAC name of 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol (CID 98505517) is 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol is C[C@@H](Cl)CN(Cc1cc(CN(C[C@@H](C)Cl)C[C@@H](C)Cl)c(O)cc1O)C[C@@H](C)Cl.
What is the InChIKey of 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol?
The InChIKey is WNASTKNKLFHUNC-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H32Cl4N2O2/c1-13(21)7-25(8-14(2)22)11-17-5-18(20(28)6-19(17)27)12-26(9-15(3)23)10-16(4)24/h5-6,13-16,27-28H,7-12H2,1-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol?
4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol has a molecular weight of 474.30 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 98505517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).