4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol

C22H26ClN3O — CID 135358665

IUPAC4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
SMILESCCCCCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C22H26ClN3O/c1-2-3-4-5-11-24-15-16-13-18(7-9-22(16)27)26-20-10-12-25-21-14-17(23)6-8-19(20)21/h6-10,12-14,24,27H,2-5,11,15H2,1H3,(H,25,26)
InChIKeyAZWOBWYYQGVYOY-UHFFFAOYSA-N
MW383.92 g/mol
LogP6.01
Rot. Bonds9

About 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol

4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol (PubChem CID 135358665) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
PubChem CID135358665
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
SMILESCCCCCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C22H26ClN3O/c1-2-3-4-5-11-24-15-16-13-18(7-9-22(16)27)26-20-10-12-25-21-14-17(23)6-8-19(20)21/h6-10,12-14,24,27H,2-5,11,15H2,1H3,(H,25,26)
InChIKeyAZWOBWYYQGVYOY-UHFFFAOYSA-N
XLogP6.01
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
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
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
CID 44613084
4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
CID 135358668
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
N-butyl-7-chloroquinolin-4-amine
CID 10037042
7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol?
The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol (CID 135358665) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol.
What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol?
The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol is CCCCCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.
What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol?
The InChIKey is AZWOBWYYQGVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-2-3-4-5-11-24-15-16-13-18(7-9-22(16)27)26-20-10-12-25-21-14-17(23)6-8-19(20)21/h6-10,12-14,24,27H,2-5,11,15H2,1H3,(H,25,26).
What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol?
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol has a molecular weight of 383.92 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol is sourced from PubChem (CID 135358665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).