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

C21H25Cl3IN3O2 — CID 67619442

IUPAC2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cccc(CNC(C)(C)C(N)(I)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl
InChIInChI=1S/C21H23ClIN3O2.2ClH/c1-20(2,26-12-13-5-4-6-18(28-3)19(13)27)21(23,24)16-9-10-25-17-11-14(22)7-8-15(16)17;;/h4-11,26-27H,12,24H2,1-3H3;2*1H
InChIKeyWNRDAXDIVFRKQT-UHFFFAOYSA-N
MW584.71 g/mol
LogP5.56
Rot. Bonds6

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

2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride (PubChem CID 67619442) has the molecular formula C21H25Cl3IN3O2 and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
PubChem CID67619442
Molecular FormulaC21H25Cl3IN3O2
Molecular Weight584.71 g/mol
Exact Mass583.01
IUPAC Name2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
SMILESCOc1cccc(CNC(C)(C)C(N)(I)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl
InChIInChI=1S/C21H23ClIN3O2.2ClH/c1-20(2,26-12-13-5-4-6-18(28-3)19(13)27)21(23,24)16-9-10-25-17-11-14(22)7-8-15(16)17;;/h4-11,26-27H,12,24H2,1-3H3;2*1H
InChIKeyWNRDAXDIVFRKQT-UHFFFAOYSA-N
XLogP5.56
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride
CID 172800506
1-(7-chloroquinolin-4-yl)-2-N-(furan-2-ylmethyl)-1-iodo-2-methylpropane-1,2-diamine
CID 67642834
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67620275
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
CID 57189647
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-2-methylpropan-2-yl]amino]methyl]phenol;dihydrochloride
CID 158843016
2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 162444675
2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol;hydrochloride
CID 56594877
2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
CID 56595153
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988
2-methoxy-6-(quinolin-4-ylmethyl)phenol
CID 83131057
1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 57307838

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The IUPAC name of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride (CID 67619442) is 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The canonical SMILES for 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride is COc1cccc(CNC(C)(C)C(N)(I)c2ccnc3cc(Cl)ccc23)c1O.Cl.Cl.
What is the InChIKey of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
The InChIKey is WNRDAXDIVFRKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClIN3O2.2ClH/c1-20(2,26-12-13-5-4-6-18(28-3)19(13)27)21(23,24)16-9-10-25-17-11-14(22)7-8-15(16)17;;/h4-11,26-27H,12,24H2,1-3H3;2*1H.
What are the key properties of 2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride?
2-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride has a molecular weight of 584.71 g/mol, XLogP of 5.56, 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)-1-iodo-2-methylpropan-2-yl]amino]methyl]-6-methoxyphenol;dihydrochloride is sourced from PubChem (CID 67619442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).