(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline

C14H20ClNO — CID 177207320

IUPAC(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline
SMILESCC(C)CO[C@H]1CCc2nc(Cl)ccc2[C@H]1C
InChIInChI=1S/C14H20ClNO/c1-9(2)8-17-13-6-5-12-11(10(13)3)4-7-14(15)16-12/h4,7,9-10,13H,5-6,8H2,1-3H3/t10-,13+/m1/s1
InChIKeyBFQPIZWJORJFCN-MFKMUULPSA-N
MW253.77 g/mol
LogP3.83
Rot. Bonds3

About (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline

(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline (PubChem CID 177207320) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline
PubChem CID177207320
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline
SMILESCC(C)CO[C@H]1CCc2nc(Cl)ccc2[C@H]1C
InChIInChI=1S/C14H20ClNO/c1-9(2)8-17-13-6-5-12-11(10(13)3)4-7-14(15)16-12/h4,7,9-10,13H,5-6,8H2,1-3H3/t10-,13+/m1/s1
InChIKeyBFQPIZWJORJFCN-MFKMUULPSA-N
XLogP3.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline (CID 177207320) is (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline is CC(C)CO[C@H]1CCc2nc(Cl)ccc2[C@H]1C.
What is the InChIKey of (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline?
The InChIKey is BFQPIZWJORJFCN-MFKMUULPSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9(2)8-17-13-6-5-12-11(10(13)3)4-7-14(15)16-12/h4,7,9-10,13H,5-6,8H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline?
(5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline has a molecular weight of 253.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-chloro-5-methyl-6-(2-methylpropoxy)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 177207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).