5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol

C18H18ClN3O — CID 11450263

IUPAC5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
SMILESCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
InChIKeyXWBLHPDICBKAEX-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.45
Rot. Bonds5

About 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol

5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol (PubChem CID 11450263) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol.

Molecular Properties

Compound Name5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
PubChem CID11450263
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
SMILESCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
InChIKeyXWBLHPDICBKAEX-UHFFFAOYSA-N
XLogP4.45
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol?
The IUPAC name of 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol (CID 11450263) is 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol.
What is the SMILES notation for 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol?
The canonical SMILES for 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol is CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.
What is the InChIKey of 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol?
The InChIKey is XWBLHPDICBKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22).
What are the key properties of 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol?
5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol has a molecular weight of 327.82 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol is sourced from PubChem (CID 11450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).