(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine

C13H26N2 — CID 135045769

IUPAC(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine
SMILESC=CCC[C@H]1C[C@H](C(C)C)CN1N(C)C
InChIInChI=1S/C13H26N2/c1-6-7-8-13-9-12(11(2)3)10-15(13)14(4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13-/m0/s1
InChIKeyIDJUDNIUQFWKDH-STQMWFEESA-N
MW210.36 g/mol
LogP2.78
Rot. Bonds5

About (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine

(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine (PubChem CID 135045769) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine.

Molecular Properties

Compound Name(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine
PubChem CID135045769
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine
SMILESC=CCC[C@H]1C[C@H](C(C)C)CN1N(C)C
InChIInChI=1S/C13H26N2/c1-6-7-8-13-9-12(11(2)3)10-15(13)14(4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13-/m0/s1
InChIKeyIDJUDNIUQFWKDH-STQMWFEESA-N
XLogP2.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine?
The IUPAC name of (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine (CID 135045769) is (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine.
What is the SMILES notation for (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine?
The canonical SMILES for (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine is C=CCC[C@H]1C[C@H](C(C)C)CN1N(C)C.
What is the InChIKey of (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine?
The InChIKey is IDJUDNIUQFWKDH-STQMWFEESA-N. The full InChI is InChI=1S/C13H26N2/c1-6-7-8-13-9-12(11(2)3)10-15(13)14(4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13-/m0/s1.
What are the key properties of (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine?
(2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine has a molecular weight of 210.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-but-3-enyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-1-amine is sourced from PubChem (CID 135045769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).