6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline

C17H22ClN — CID 63408659

IUPAC6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2ccc(C(C)(C)C)cc2c(Cl)c1C(C)C
InChIInChI=1S/C17H22ClN/c1-10(2)15-11(3)19-14-8-7-12(17(4,5)6)9-13(14)16(15)18/h7-10H,1-6H3
InChIKeyDEPRXCBEIJNKSU-UHFFFAOYSA-N
MW275.82 g/mol
LogP5.62
Rot. Bonds1

About 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline

6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline (PubChem CID 63408659) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline.

Molecular Properties

Compound Name6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline
PubChem CID63408659
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2ccc(C(C)(C)C)cc2c(Cl)c1C(C)C
InChIInChI=1S/C17H22ClN/c1-10(2)15-11(3)19-14-8-7-12(17(4,5)6)9-13(14)16(15)18/h7-10H,1-6H3
InChIKeyDEPRXCBEIJNKSU-UHFFFAOYSA-N
XLogP5.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.82
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline?
The IUPAC name of 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline (CID 63408659) is 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline.
What is the SMILES notation for 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline?
The canonical SMILES for 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline is Cc1nc2ccc(C(C)(C)C)cc2c(Cl)c1C(C)C.
What is the InChIKey of 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline?
The InChIKey is DEPRXCBEIJNKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN/c1-10(2)15-11(3)19-14-8-7-12(17(4,5)6)9-13(14)16(15)18/h7-10H,1-6H3.
What are the key properties of 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline?
6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline has a molecular weight of 275.82 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-chloro-2-methyl-3-propan-2-ylquinoline is sourced from PubChem (CID 63408659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).