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

C17H30N4 — CID 102725549

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCC(N)C(c1cnn(C)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H30N4/c1-3-15(18)17(14-11-19-20(2)12-14)21-10-6-8-13-7-4-5-9-16(13)21/h11-13,15-17H,3-10,18H2,1-2H3/t13-,15?,16-,17?/m1/s1
InChIKeyQKSWUWOGSGGAGN-CRYBEJKASA-N
MW290.45 g/mol
LogP2.85
Rot. Bonds4

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 102725549) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID102725549
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCC(N)C(c1cnn(C)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H30N4/c1-3-15(18)17(14-11-19-20(2)12-14)21-10-6-8-13-7-4-5-9-16(13)21/h11-13,15-17H,3-10,18H2,1-2H3/t13-,15?,16-,17?/m1/s1
InChIKeyQKSWUWOGSGGAGN-CRYBEJKASA-N
XLogP2.85
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine (CID 102725549) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine is CCC(N)C(c1cnn(C)c1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is QKSWUWOGSGGAGN-CRYBEJKASA-N. The full InChI is InChI=1S/C17H30N4/c1-3-15(18)17(14-11-19-20(2)12-14)21-10-6-8-13-7-4-5-9-16(13)21/h11-13,15-17H,3-10,18H2,1-2H3/t13-,15?,16-,17?/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 290.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 102725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).