(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine

C12H22N2 — CID 159678911

IUPAC(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine
SMILESC=CC(=C)N1C[C@@H](N(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22N2/c1-6-10(2)14-9-12(13(4)5)8-7-11(14)3/h6,11-12H,1-2,7-9H2,3-5H3/t11-,12-/m0/s1
InChIKeyJYPCAXRTHBGJGY-RYUDHWBXSA-N
MW194.32 g/mol
LogP2.10
Rot. Bonds3

About (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine

(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine (PubChem CID 159678911) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine.

Molecular Properties

Compound Name(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine
PubChem CID159678911
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine
SMILESC=CC(=C)N1C[C@@H](N(C)C)CC[C@@H]1C
InChIInChI=1S/C12H22N2/c1-6-10(2)14-9-12(13(4)5)8-7-11(14)3/h6,11-12H,1-2,7-9H2,3-5H3/t11-,12-/m0/s1
InChIKeyJYPCAXRTHBGJGY-RYUDHWBXSA-N
XLogP2.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine?
The IUPAC name of (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine (CID 159678911) is (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine.
What is the SMILES notation for (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine?
The canonical SMILES for (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine is C=CC(=C)N1C[C@@H](N(C)C)CC[C@@H]1C.
What is the InChIKey of (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine?
The InChIKey is JYPCAXRTHBGJGY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22N2/c1-6-10(2)14-9-12(13(4)5)8-7-11(14)3/h6,11-12H,1-2,7-9H2,3-5H3/t11-,12-/m0/s1.
What are the key properties of (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine?
(3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine has a molecular weight of 194.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine is sourced from PubChem (CID 159678911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).