2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol

C20H22ClN3O — CID 10316203

IUPAC2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
SMILESCC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)
InChIKeyZVMMVSSEAMUNGI-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.23
Rot. Bonds4

About 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol

2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol (PubChem CID 10316203) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
PubChem CID10316203
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
SMILESCC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)
InChIKeyZVMMVSSEAMUNGI-UHFFFAOYSA-N
XLogP5.23
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amodiaquine
CID 2165
Amodiaquine Hydrochloride
CID 64646
Amopyroquine
CID 25194
Desethylamodiaquine
CID 122068
Tebuquine
CID 71991
5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol
CID 2166
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
CID 6246
7-Chloro-4-(4-hydroxyanilino)quinoline
CID 224178
Npc488012
CID 16051921
Amodiaquine dihydrochloride dihydrate
CID 16218886
Desethyl isoquine
CID 11450263
4-Methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}phenol
CID 25023830

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol (CID 10316203) is 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol is CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The InChIKey is ZVMMVSSEAMUNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24).
What are the key properties of 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol has a molecular weight of 355.87 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol is sourced from PubChem (CID 10316203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).