(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine

C25H52N2O — CID 161245782

IUPAC(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCC(N)CC1.CC(C)[C@@H]1CCNC1.CC(C)[C@@H]1CCOC[C@@H]1C
InChIInChI=1S/C9H19N.C9H18O.C7H15N/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-6-8(9)3;1-6(2)7-3-4-8-5-7/h7-9H,3-6,10H2,1-2H3;7-9H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3/t;8-,9-;7-/m.01/s1
InChIKeyVAPRKBLOYUGIOI-UGCRPOLESA-N
MW396.70 g/mol
LogP5.73
Rot. Bonds3

About (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine

(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine (PubChem CID 161245782) has the molecular formula C25H52N2O and a molecular weight of 396.70 g/mol. Its IUPAC name is (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine
PubChem CID161245782
Molecular FormulaC25H52N2O
Molecular Weight396.70 g/mol
Exact Mass396.41
IUPAC Name(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCC(N)CC1.CC(C)[C@@H]1CCNC1.CC(C)[C@@H]1CCOC[C@@H]1C
InChIInChI=1S/C9H19N.C9H18O.C7H15N/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-6-8(9)3;1-6(2)7-3-4-8-5-7/h7-9H,3-6,10H2,1-2H3;7-9H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3/t;8-,9-;7-/m.01/s1
InChIKeyVAPRKBLOYUGIOI-UGCRPOLESA-N
XLogP5.73
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine?
The IUPAC name of (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine (CID 161245782) is (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine.
What is the SMILES notation for (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine?
The canonical SMILES for (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine is CC(C)C1CCC(N)CC1.CC(C)[C@@H]1CCNC1.CC(C)[C@@H]1CCOC[C@@H]1C.
What is the InChIKey of (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine?
The InChIKey is VAPRKBLOYUGIOI-UGCRPOLESA-N. The full InChI is InChI=1S/C9H19N.C9H18O.C7H15N/c1-7(2)8-3-5-9(10)6-4-8;1-7(2)9-4-5-10-6-8(9)3;1-6(2)7-3-4-8-5-7/h7-9H,3-6,10H2,1-2H3;7-9H,4-6H2,1-3H3;6-8H,3-5H2,1-2H3/t;8-,9-;7-/m.01/s1.
What are the key properties of (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine?
(3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine has a molecular weight of 396.70 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-4-propan-2-yloxane;4-propan-2-ylcyclohexan-1-amine;(3S)-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 161245782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).