N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine

C23H31ClN2O2 — CID 11711121

IUPACN-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc2c(c1)C[C@@H](Oc1ccc(Cl)cc1)[C@@H](CN(C(C)C)C(C)C)N2
InChIInChI=1S/C23H31ClN2O2/c1-15(2)26(16(3)4)14-22-23(28-19-8-6-18(24)7-9-19)13-17-12-20(27-5)10-11-21(17)25-22/h6-12,15-16,22-23,25H,13-14H2,1-5H3/t22-,23-/m1/s1
InChIKeyZHBPUHXJWWIQCY-DHIUTWEWSA-N
MW402.97 g/mol
LogP5.25
Rot. Bonds7

About N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine

N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 11711121) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine
PubChem CID11711121
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC NameN-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc2c(c1)C[C@@H](Oc1ccc(Cl)cc1)[C@@H](CN(C(C)C)C(C)C)N2
InChIInChI=1S/C23H31ClN2O2/c1-15(2)26(16(3)4)14-22-23(28-19-8-6-18(24)7-9-19)13-17-12-20(27-5)10-11-21(17)25-22/h6-12,15-16,22-23,25H,13-14H2,1-5H3/t22-,23-/m1/s1
InChIKeyZHBPUHXJWWIQCY-DHIUTWEWSA-N
XLogP5.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

1-(5-methoxy-2,3-dihydro-1H-indol-2-yl)-N,N-dimethylmethanamine
CID 84739877
5-methoxy-N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 70908053
2-(5-methoxy-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112710978
6-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 12715494
(2S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinoline
CID 131025344
2-(6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl)ethanol
CID 105460503
2-(2,4-dimethylphenyl)-5-methoxy-2,3-dihydro-1H-indole
CID 4046261
methyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 21344957
7-methoxy-2-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 12827785
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
6-methoxy-1,2,3,4-tetrahydroquinolin-3-ol;hydrochloride
CID 105469275
N-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylaniline
CID 154621165

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine (CID 11711121) is N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine is COc1ccc2c(c1)C[C@@H](Oc1ccc(Cl)cc1)[C@@H](CN(C(C)C)C(C)C)N2.
What is the InChIKey of N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZHBPUHXJWWIQCY-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-15(2)26(16(3)4)14-22-23(28-19-8-6-18(24)7-9-19)13-17-12-20(27-5)10-11-21(17)25-22/h6-12,15-16,22-23,25H,13-14H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine?
N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 402.97 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-3-(4-chlorophenoxy)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 11711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).