(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine

C14H26N2 — CID 159678914

IUPAC(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine
SMILESC=CC(=C)N1CCC[C@@H](N(C)C(C)(C)C)C1
InChIInChI=1S/C14H26N2/c1-7-12(2)16-10-8-9-13(11-16)15(6)14(3,4)5/h7,13H,1-2,8-11H2,3-6H3/t13-/m1/s1
InChIKeyNCAYKYFIAXLYJQ-CYBMUJFWSA-N
MW222.38 g/mol
LogP2.88
Rot. Bonds3

About (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine

(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine (PubChem CID 159678914) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine
PubChem CID159678914
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine
SMILESC=CC(=C)N1CCC[C@@H](N(C)C(C)(C)C)C1
InChIInChI=1S/C14H26N2/c1-7-12(2)16-10-8-9-13(11-16)15(6)14(3,4)5/h7,13H,1-2,8-11H2,3-6H3/t13-/m1/s1
InChIKeyNCAYKYFIAXLYJQ-CYBMUJFWSA-N
XLogP2.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine with MolForge

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Related Compounds

1-Buta-1,3-dien-2-yl-2,2-dimethylpiperidine
CID 53744545
1-(5-methylidene-1-propan-2-yl-2H-pyrrol-3-yl)piperidine
CID 58336937
4-Methyl-1-prop-1-en-2-yl-2-propylpiperazine
CID 129029133
1-Cyclopentyl-4-methyl-2-methylidenepiperazine
CID 132031359
4-Buta-1,3-dien-2-yl-1,2-dimethylpiperazine
CID 139337863
1-Buta-1,3-dien-2-yl-4-propylpiperazine
CID 143504867
N-ethyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methylpiperidin-4-amine
CID 143603230
1-Buta-1,3-dien-2-yl-2,5-dimethyl-4-propan-2-ylpiperazine
CID 146250146
(3E,5E)-5-piperidin-1-ylhepta-1,3,5-trien-4-amine
CID 163241543
(3R,6R)-1-buta-1,3-dien-2-yl-N,N,6-trimethylpiperidin-3-amine
CID 166764331
1-Buta-1,3-dien-2-yl-2,4-dimethylpiperazine
CID 167089477
N,N-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-amine
CID 167150955

Frequently Asked Questions

What is the IUPAC name of (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The IUPAC name of (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine (CID 159678914) is (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine.
What is the SMILES notation for (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The canonical SMILES for (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine is C=CC(=C)N1CCC[C@@H](N(C)C(C)(C)C)C1.
What is the InChIKey of (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The InChIKey is NCAYKYFIAXLYJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H26N2/c1-7-12(2)16-10-8-9-13(11-16)15(6)14(3,4)5/h7,13H,1-2,8-11H2,3-6H3/t13-/m1/s1.
What are the key properties of (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
(3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine has a molecular weight of 222.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 159678914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).