(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine

C12H21N — CID 130206537

IUPAC(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine
SMILESC#C/C(=C\CCC)CN(C)C(C)C
InChIInChI=1S/C12H21N/c1-6-8-9-12(7-2)10-13(5)11(3)4/h2,9,11H,6,8,10H2,1,3-5H3/b12-9+
InChIKeyAECPPHZFDBCVST-FMIVXFBMSA-N
MW179.31 g/mol
LogP2.69
Rot. Bonds5

About (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine

(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine (PubChem CID 130206537) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine
PubChem CID130206537
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine
SMILESC#C/C(=C\CCC)CN(C)C(C)C
InChIInChI=1S/C12H21N/c1-6-8-9-12(7-2)10-13(5)11(3)4/h2,9,11H,6,8,10H2,1,3-5H3/b12-9+
InChIKeyAECPPHZFDBCVST-FMIVXFBMSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine?
The IUPAC name of (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine (CID 130206537) is (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine.
What is the SMILES notation for (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine?
The canonical SMILES for (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine is C#C/C(=C\CCC)CN(C)C(C)C.
What is the InChIKey of (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine?
The InChIKey is AECPPHZFDBCVST-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H21N/c1-6-8-9-12(7-2)10-13(5)11(3)4/h2,9,11H,6,8,10H2,1,3-5H3/b12-9+.
What are the key properties of (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine?
(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine is sourced from PubChem (CID 130206537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).