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

C15H30N2 — CID 102726022

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H30N2/c1-4-14(16-3)12(2)17-11-7-9-13-8-5-6-10-15(13)17/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15-/m1/s1
InChIKeyDANRDRMHUJGNPV-HXSCFSKGSA-N
MW238.42 g/mol
LogP3.03
Rot. Bonds4

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine (PubChem CID 102726022) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine
PubChem CID102726022
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H30N2/c1-4-14(16-3)12(2)17-11-7-9-13-8-5-6-10-15(13)17/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15-/m1/s1
InChIKeyDANRDRMHUJGNPV-HXSCFSKGSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine (CID 102726022) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine is CCC(NC)C(C)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine?
The InChIKey is DANRDRMHUJGNPV-HXSCFSKGSA-N. The full InChI is InChI=1S/C15H30N2/c1-4-14(16-3)12(2)17-11-7-9-13-8-5-6-10-15(13)17/h12-16H,4-11H2,1-3H3/t12?,13-,14?,15-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine has a molecular weight of 238.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-methylpentan-3-amine is sourced from PubChem (CID 102726022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).