(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline

C13H17N — CID 138718107

IUPAC(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline
SMILESCCC1=C(C)N=C2C=CC=C[C@@H]2C1C
InChIInChI=1S/C13H17N/c1-4-11-9(2)12-7-5-6-8-13(12)14-10(11)3/h5-9,12H,4H2,1-3H3/t9?,12-/m1/s1
InChIKeyUAVSLYCNBRHFPR-FFFFSGIJSA-N
MW187.29 g/mol
LogP3.50
Rot. Bonds1

About (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline

(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline (PubChem CID 138718107) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline.

Molecular Properties

Compound Name(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline
PubChem CID138718107
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline
SMILESCCC1=C(C)N=C2C=CC=C[C@@H]2C1C
InChIInChI=1S/C13H17N/c1-4-11-9(2)12-7-5-6-8-13(12)14-10(11)3/h5-9,12H,4H2,1-3H3/t9?,12-/m1/s1
InChIKeyUAVSLYCNBRHFPR-FFFFSGIJSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline?
The IUPAC name of (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline (CID 138718107) is (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline.
What is the SMILES notation for (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline?
The canonical SMILES for (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline is CCC1=C(C)N=C2C=CC=C[C@@H]2C1C.
What is the InChIKey of (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline?
The InChIKey is UAVSLYCNBRHFPR-FFFFSGIJSA-N. The full InChI is InChI=1S/C13H17N/c1-4-11-9(2)12-7-5-6-8-13(12)14-10(11)3/h5-9,12H,4H2,1-3H3/t9?,12-/m1/s1.
What are the key properties of (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline?
(4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline has a molecular weight of 187.29 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-ethyl-2,4-dimethyl-4,4a-dihydroquinoline is sourced from PubChem (CID 138718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).