4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride

C20H22Cl3N3O — CID 91981319

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C20H20ClN3O.2ClH/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24;;/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23);2*1H
InChIKeyZIROSOHFLOYBBU-UHFFFAOYSA-N
MW426.78 g/mol
LogP-0.83
Rot. Bonds4

About 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride

4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride (PubChem CID 91981319) has the molecular formula C20H22Cl3N3O and a molecular weight of 426.78 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
PubChem CID91981319
Molecular FormulaC20H22Cl3N3O
Molecular Weight426.78 g/mol
Exact Mass425.08
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C20H20ClN3O.2ClH/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24;;/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23);2*1H
InChIKeyZIROSOHFLOYBBU-UHFFFAOYSA-N
XLogP-0.83
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
7-chloro-N-[4-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 24774969
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
7-chloro-N-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 53250975
2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
CID 53230848
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
7-chloro-N-[4-chloro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572182
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665
5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 143270906
N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine
CID 132525418

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride (CID 91981319) is 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCCC1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride?
The InChIKey is ZIROSOHFLOYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O.2ClH/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24;;/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23);2*1H.
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride?
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride has a molecular weight of 426.78 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride is sourced from PubChem (CID 91981319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).