2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol

C112H156BCl2N9O11 — CID 162079850

IUPAC2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol
SMILESC.C.C.C.C.C.C.CCC(CC)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CC)Oc1ccc2ccc(Cl)nc2c1.CCC(CO)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(O)CC.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CO)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Oc1ccc2ccc(Cl)nc2c1
InChIInChI=1S/C22H26N2O.C21H24N2O2.C20H22N2O3.C14H22BNO2.C14H16ClNO.C9H6ClNO.C5H12O.7CH4/c1-5-19(6-2)25-20-13-9-17-10-14-21(23-22(17)15-20)16-7-11-18(12-8-16)24(3)4;1-4-18(14-24)25-19-11-7-16-8-12-20(22-21(16)13-19)15-5-9-17(10-6-15)23(2)3;1-22(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)21-19)25-18(12-23)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-3-11(4-2)17-12-7-5-10-6-8-14(15)16-13(10)9-12;10-9-4-2-6-1-3-7(12)5-8(6)11-9;1-3-5(6)4-2;;;;;;;/h7-15,19H,5-6H2,1-4H3;5-13,18,24H,4,14H2,1-3H3;3-11,18,23-24H,12-13H2,1-2H3;7-10H,1-6H3;5-9,11H,3-4H2,1-2H3;1-5,12H;5-6H,3-4H2,1-2H3;7*1H4
InChIKeyZCEPQLIFVXOTSI-UHFFFAOYSA-N
MW1886.25 g/mol
LogP27.07
Rot. Bonds26

About 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol

2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol (PubChem CID 162079850) has the molecular formula C112H156BCl2N9O11 and a molecular weight of 1886.25 g/mol. Its IUPAC name is 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol.

Molecular Properties

Compound Name2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol
PubChem CID162079850
Molecular FormulaC112H156BCl2N9O11
Molecular Weight1886.25 g/mol
Exact Mass1884.14
IUPAC Name2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol
SMILESC.C.C.C.C.C.C.CCC(CC)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CC)Oc1ccc2ccc(Cl)nc2c1.CCC(CO)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(O)CC.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CO)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Oc1ccc2ccc(Cl)nc2c1
InChIInChI=1S/C22H26N2O.C21H24N2O2.C20H22N2O3.C14H22BNO2.C14H16ClNO.C9H6ClNO.C5H12O.7CH4/c1-5-19(6-2)25-20-13-9-17-10-14-21(23-22(17)15-20)16-7-11-18(12-8-16)24(3)4;1-4-18(14-24)25-19-11-7-16-8-12-20(22-21(16)13-19)15-5-9-17(10-6-15)23(2)3;1-22(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)21-19)25-18(12-23)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-3-11(4-2)17-12-7-5-10-6-8-14(15)16-13(10)9-12;10-9-4-2-6-1-3-7(12)5-8(6)11-9;1-3-5(6)4-2;;;;;;;/h7-15,19H,5-6H2,1-4H3;5-13,18,24H,4,14H2,1-3H3;3-11,18,23-24H,12-13H2,1-2H3;7-10H,1-6H3;5-9,11H,3-4H2,1-2H3;1-5,12H;5-6H,3-4H2,1-2H3;7*1H4
InChIKeyZCEPQLIFVXOTSI-UHFFFAOYSA-N
XLogP27.07
TPSA233.94 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.25
LogP ≤ 527.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol?
The IUPAC name of 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol (CID 162079850) is 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol.
What is the SMILES notation for 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol?
The canonical SMILES for 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol is C.C.C.C.C.C.C.CCC(CC)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(CC)Oc1ccc2ccc(Cl)nc2c1.CCC(CO)Oc1ccc2ccc(-c3ccc(N(C)C)cc3)nc2c1.CCC(O)CC.CN(C)c1ccc(-c2ccc3ccc(OC(CO)CO)cc3n2)cc1.CN(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Oc1ccc2ccc(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol?
The InChIKey is ZCEPQLIFVXOTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C21H24N2O2.C20H22N2O3.C14H22BNO2.C14H16ClNO.C9H6ClNO.C5H12O.7CH4/c1-5-19(6-2)25-20-13-9-17-10-14-21(23-22(17)15-20)16-7-11-18(12-8-16)24(3)4;1-4-18(14-24)25-19-11-7-16-8-12-20(22-21(16)13-19)15-5-9-17(10-6-15)23(2)3;1-22(2)16-7-3-14(4-8-16)19-10-6-15-5-9-17(11-20(15)21-19)25-18(12-23)13-24;1-13(2)14(3,4)18-15(17-13)11-7-9-12(10-8-11)16(5)6;1-3-11(4-2)17-12-7-5-10-6-8-14(15)16-13(10)9-12;10-9-4-2-6-1-3-7(12)5-8(6)11-9;1-3-5(6)4-2;;;;;;;/h7-15,19H,5-6H2,1-4H3;5-13,18,24H,4,14H2,1-3H3;3-11,18,23-24H,12-13H2,1-2H3;7-10H,1-6H3;5-9,11H,3-4H2,1-2H3;1-5,12H;5-6H,3-4H2,1-2H3;7*1H4.
What are the key properties of 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol?
2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol has a molecular weight of 1886.25 g/mol, XLogP of 27.07, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-pentan-3-yloxyquinoline;2-chloroquinolin-7-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxybutan-1-ol;2-[2-[4-(dimethylamino)phenyl]quinolin-7-yl]oxypropane-1,3-diol;N,N-dimethyl-4-(7-pentan-3-yloxyquinolin-2-yl)aniline;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;pentan-3-ol is sourced from PubChem (CID 162079850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).