3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine

C13H26N2 — CID 102726031

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
SMILESCC(N)C(C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N2/c1-10(14)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9,14H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyZLDPJDSOLATPMV-FIYWTHMPSA-N
MW210.37 g/mol
LogP2.38
Rot. Bonds2

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine (PubChem CID 102726031) has the molecular formula C13H26N2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
PubChem CID102726031
Molecular FormulaC13H26N2
Molecular Weight210.37 g/mol
Exact Mass210.21
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
SMILESCC(N)C(C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N2/c1-10(14)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9,14H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyZLDPJDSOLATPMV-FIYWTHMPSA-N
XLogP2.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine (CID 102726031) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine is CC(N)C(C)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine?
The InChIKey is ZLDPJDSOLATPMV-FIYWTHMPSA-N. The full InChI is InChI=1S/C13H26N2/c1-10(14)11(2)15-9-5-7-12-6-3-4-8-13(12)15/h10-13H,3-9,14H2,1-2H3/t10?,11?,12-,13-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine has a molecular weight of 210.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine is sourced from PubChem (CID 102726031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).