2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol

C20H19ClFN3O — CID 162358629

IUPAC2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol
SMILESOc1c(CN2CCC(F)C2)cccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O/c21-14-4-5-16-17(6-8-23-19(16)10-14)24-18-3-1-2-13(20(18)26)11-25-9-7-15(22)12-25/h1-6,8,10,15,26H,7,9,11-12H2,(H,23,24)
InChIKeyLTMXGURMBYOJHJ-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.88
Rot. Bonds4

About 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol

2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol (PubChem CID 162358629) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol
PubChem CID162358629
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol
SMILESOc1c(CN2CCC(F)C2)cccc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O/c21-14-4-5-16-17(6-8-23-19(16)10-14)24-18-3-1-2-13(20(18)26)11-25-9-7-15(22)12-25/h1-6,8,10,15,26H,7,9,11-12H2,(H,23,24)
InChIKeyLTMXGURMBYOJHJ-UHFFFAOYSA-N
XLogP4.88
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
N-[2-(aminomethyl)phenyl]-7-chloroquinolin-4-amine
CID 63765703
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
2-[(7-bromo-1,5-naphthyridin-4-yl)amino]-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 135546135
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366
2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
CID 53230848
3-[(7-chloroquinolin-4-yl)amino]phenol;hydrochloride
CID 24884898
7-chloro-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 60667072
7-chloro-N-(2,6-dimethylphenyl)quinolin-4-amine
CID 134151417
1-N,4-N-bis(7-chloroquinolin-4-yl)piperazine-1,4-diamine
CID 591300

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol (CID 162358629) is 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol is Oc1c(CN2CCC(F)C2)cccc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol?
The InChIKey is LTMXGURMBYOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-14-4-5-16-17(6-8-23-19(16)10-14)24-18-3-1-2-13(20(18)26)11-25-9-7-15(22)12-25/h1-6,8,10,15,26H,7,9,11-12H2,(H,23,24).
What are the key properties of 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol?
2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol has a molecular weight of 371.84 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloroquinolin-4-yl)amino]-6-[(3-fluoropyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 162358629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).