3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline

C16H21N — CID 71189070

IUPAC3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline
SMILESCC[C@H](C)c1cnc2cccc(C(C)C)c2c1
InChIInChI=1S/C16H21N/c1-5-12(4)13-9-15-14(11(2)3)7-6-8-16(15)17-10-13/h6-12H,5H2,1-4H3/t12-/m0/s1
InChIKeyJDHJEABNNOMHGC-LBPRGKRZSA-N
MW227.35 g/mol
LogP4.87
Rot. Bonds3

About 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline

3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline (PubChem CID 71189070) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline
PubChem CID71189070
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline
SMILESCC[C@H](C)c1cnc2cccc(C(C)C)c2c1
InChIInChI=1S/C16H21N/c1-5-12(4)13-9-15-14(11(2)3)7-6-8-16(15)17-10-13/h6-12H,5H2,1-4H3/t12-/m0/s1
InChIKeyJDHJEABNNOMHGC-LBPRGKRZSA-N
XLogP4.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline?
The IUPAC name of 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline (CID 71189070) is 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline?
The canonical SMILES for 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline is CC[C@H](C)c1cnc2cccc(C(C)C)c2c1.
What is the InChIKey of 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline?
The InChIKey is JDHJEABNNOMHGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N/c1-5-12(4)13-9-15-14(11(2)3)7-6-8-16(15)17-10-13/h6-12H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline?
3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline has a molecular weight of 227.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-5-propan-2-ylquinoline is sourced from PubChem (CID 71189070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).