2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride

C21H26Cl3N3O2 — CID 172800506

IUPAC2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl
InChIInChI=1S/C21H24ClN3O2.2ClH/c1-21(2,25-12-13-5-4-6-18(27-3)19(13)26)20(23)16-9-10-24-17-11-14(22)7-8-15(16)17;;/h4-11,20,25-26H,12,23H2,1-3H3;2*1H
InChIKeyQUHUDCGCCTUKCO-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.01
Rot. Bonds6

About 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride

2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride (PubChem CID 172800506) has the molecular formula C21H26Cl3N3O2 and a molecular weight of 458.82 g/mol. Its IUPAC name is 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
PubChem CID172800506
Molecular FormulaC21H26Cl3N3O2
Molecular Weight458.82 g/mol
Exact Mass457.11
IUPAC Name2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl
InChIInChI=1S/C21H24ClN3O2.2ClH/c1-21(2,25-12-13-5-4-6-18(27-3)19(13)26)20(23)16-9-10-24-17-11-14(22)7-8-15(16)17;;/h4-11,20,25-26H,12,23H2,1-3H3;2*1H
InChIKeyQUHUDCGCCTUKCO-UHFFFAOYSA-N
XLogP5.01
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The IUPAC name of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride (CID 172800506) is 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride is COc1cccc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl.
What is the InChIKey of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The InChIKey is QUHUDCGCCTUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2.2ClH/c1-21(2,25-12-13-5-4-6-18(27-3)19(13)26)20(23)16-9-10-24-17-11-14(22)7-8-15(16)17;;/h4-11,20,25-26H,12,23H2,1-3H3;2*1H.
What are the key properties of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride has a molecular weight of 458.82 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 172800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).