4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol

C20H22IN3O — CID 135358668

IUPAC4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
SMILESCC(C)CNCc1cc(Nc2ccnc3cc(I)ccc23)ccc1O
InChIInChI=1S/C20H22IN3O/c1-13(2)11-22-12-14-9-16(4-6-20(14)25)24-18-7-8-23-19-10-15(21)3-5-17(18)19/h3-10,13,22,25H,11-12H2,1-2H3,(H,23,24)
InChIKeyMWNXOHUYTFXBAW-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.03
Rot. Bonds6

About 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol

4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol (PubChem CID 135358668) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
PubChem CID135358668
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
SMILESCC(C)CNCc1cc(Nc2ccnc3cc(I)ccc23)ccc1O
InChIInChI=1S/C20H22IN3O/c1-13(2)11-22-12-14-9-16(4-6-20(14)25)24-18-7-8-23-19-10-15(21)3-5-17(18)19/h3-10,13,22,25H,11-12H2,1-2H3,(H,23,24)
InChIKeyMWNXOHUYTFXBAW-UHFFFAOYSA-N
XLogP5.03
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
CID 135359000
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665
4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol
CID 142403380
2-ethyl-3-[(2-hydroxyethylamino)methyl]-4-[(7-iodoquinolin-4-yl)amino]phenol
CID 135358994
2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol
CID 142403379
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988
4-[(7-chloroquinolin-4-yl)amino]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 56963537
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
N-(2-chloro-4-fluorophenyl)-7-iodoquinolin-4-amine
CID 44532440
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242

Frequently Asked Questions

What is the IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol?
The IUPAC name of 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol (CID 135358668) is 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol.
What is the SMILES notation for 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol?
The canonical SMILES for 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol is CC(C)CNCc1cc(Nc2ccnc3cc(I)ccc23)ccc1O.
What is the InChIKey of 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol?
The InChIKey is MWNXOHUYTFXBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O/c1-13(2)11-22-12-14-9-16(4-6-20(14)25)24-18-7-8-23-19-10-15(21)3-5-17(18)19/h3-10,13,22,25H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol?
4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol has a molecular weight of 447.32 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol is sourced from PubChem (CID 135358668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).