(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C15H30N2O — CID 97236856

IUPAC(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCC(C)CCOCCN[C@@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C15H30N2O/c1-13(2)6-10-18-11-7-16-14-5-9-17-8-3-4-15(17)12-14/h13-16H,3-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyZAFOUZLNEDKSLR-HUUCEWRRSA-N
MW254.42 g/mol
LogP2.27
Rot. Bonds7

About (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 97236856) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound Name(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID97236856
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCC(C)CCOCCN[C@@H]1CCN2CCC[C@@H]2C1
InChIInChI=1S/C15H30N2O/c1-13(2)6-10-18-11-7-16-14-5-9-17-8-3-4-15(17)12-14/h13-16H,3-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyZAFOUZLNEDKSLR-HUUCEWRRSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 104562707
N-[2-(2-methylprop-2-enoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 115894020
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)pentan-2-ol
CID 107270318
N-[2-(3-methylbutoxy)ethyl]cyclopentanamine
CID 61483822
3-methyl-N-[2-(3-methylbutoxy)ethyl]cyclohexan-1-amine
CID 61483630
N-(3-methoxy-3-methylbutyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103033505
(2S)-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)propan-2-ol
CID 103906359
N-(2-cyclopropylpropyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 115765456
(3R)-1-cyclopropyl-N-[2-(2-methylpropoxy)ethyl]pyrrolidin-3-amine
CID 97230823
N-[2-(3-methylbutoxy)ethyl]pyrrolidin-3-amine
CID 79741223
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-N-(2-methoxyethyl)propanamide
CID 115765451
ethyl 4-[2-(3-methylbutoxy)ethylamino]piperidine-1-carboxylate
CID 61483914

Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 97236856) is (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is CC(C)CCOCCN[C@@H]1CCN2CCC[C@@H]2C1.
What is the InChIKey of (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is ZAFOUZLNEDKSLR-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(2)6-10-18-11-7-16-14-5-9-17-8-3-4-15(17)12-14/h13-16H,3-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
(7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 254.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-N-[2-(3-methylbutoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 97236856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).