(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol

C34H49ClN2O2 — CID 98128320

IUPAC(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
SMILESCCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(-c2ccc(OC)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C34H49ClN2O2/c1-4-6-8-10-12-14-22-37(23-15-13-11-9-7-5-2)26-34(38)31-25-32(27-16-19-29(39-3)20-17-27)36-33-24-28(35)18-21-30(31)33/h16-21,24-25,34,38H,4-15,22-23,26H2,1-3H3/t34-/m0/s1
InChIKeyIMURMHKTFOHKIE-UMSFTDKQSA-N
MW553.23 g/mol
LogP9.62
Rot. Bonds19

About (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol

(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol (PubChem CID 98128320) has the molecular formula C34H49ClN2O2 and a molecular weight of 553.23 g/mol. Its IUPAC name is (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol.

Molecular Properties

Compound Name(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
PubChem CID98128320
Molecular FormulaC34H49ClN2O2
Molecular Weight553.23 g/mol
Exact Mass552.35
IUPAC Name(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
SMILESCCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(-c2ccc(OC)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C34H49ClN2O2/c1-4-6-8-10-12-14-22-37(23-15-13-11-9-7-5-2)26-34(38)31-25-32(27-16-19-29(39-3)20-17-27)36-33-24-28(35)18-21-30(31)33/h16-21,24-25,34,38H,4-15,22-23,26H2,1-3H3/t34-/m0/s1
InChIKeyIMURMHKTFOHKIE-UMSFTDKQSA-N
XLogP9.62
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.23
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Quinacrine dihydrochloride dihydrate
CID 2725002
Mepacrine hydrochloride
CID 23581813
3-[(6-Chloro-2-methoxy-acridin-9-yl)amino]propan-1-ol
CID 3967044
2-Chloro-7-methoxyquinoline-3-methanol
CID 828415
2-[2-[(6-Chloro-2-methoxy-acridin-9-yl)amino]ethylamino]ethanol
CID 459794
1-[7-Chloro-2-(4-chlorophenyl)-4-quinolinyl]-2-(dibutylamino)ethanol hydrochloride
CID 24185504
6-chloro-2-methoxy-N-(4-methoxybenzyl)acridin-9-amine
CID 101124554
N(1)-(6-Chloro-2-methoxy-9-acridinyl)-N(7),N(7)-diethyl-1,7-heptanediamine
CID 245074
1-[(6-Chloro-2-methoxyacridin-9-yl)amino]-3-(diethylamino)propan-2-ol
CID 101742
6-Chloro-N-(4-methoxybenzyl)-1,2,3,4-tetrahydroacridin-9-amine (9d)
CID 122199178
4-[(6-Chloro-2-methoxyacridin-9-yl)amino]-2-[(2-hydroxyethylamino)methyl]phenol
CID 421107
1-[2-(4-Chlorophenyl)-6,8-dimethylquinolin-4-yl]-2-(dihexylamino)ethanol
CID 4162665

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol?
The IUPAC name of (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol (CID 98128320) is (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol.
What is the SMILES notation for (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol?
The canonical SMILES for (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol is CCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(-c2ccc(OC)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol?
The InChIKey is IMURMHKTFOHKIE-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H49ClN2O2/c1-4-6-8-10-12-14-22-37(23-15-13-11-9-7-5-2)26-34(38)31-25-32(27-16-19-29(39-3)20-17-27)36-33-24-28(35)18-21-30(31)33/h16-21,24-25,34,38H,4-15,22-23,26H2,1-3H3/t34-/m0/s1.
What are the key properties of (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol?
(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol has a molecular weight of 553.23 g/mol, XLogP of 9.62, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol is sourced from PubChem (CID 98128320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).