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

C14H26N2 — CID 159678913

IUPAC(3S)-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-/m0/s1
InChIKeyNCAYKYFIAXLYJQ-ZDUSSCGKSA-N
MW222.38 g/mol
LogP2.88
Rot. Bonds3

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

(3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine (PubChem CID 159678913) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine
PubChem CID159678913
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name(3S)-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-/m0/s1
InChIKeyNCAYKYFIAXLYJQ-ZDUSSCGKSA-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 (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The IUPAC name of (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine (CID 159678913) is (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The canonical SMILES for (3S)-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 (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
The InChIKey is NCAYKYFIAXLYJQ-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine?
(3S)-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 (3S)-1-buta-1,3-dien-2-yl-N-tert-butyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 159678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).