4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine

C11H16N2 — CID 168724621

IUPAC4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine
SMILES[2H]C([2H])=C(c1ccnc(C(C)C)c1N)C([2H])([2H])[2H]
InChIInChI=1S/C11H16N2/c1-7(2)9-5-6-13-11(8(3)4)10(9)12/h5-6,8H,1,12H2,2-4H3/i1D2,2D3
InChIKeyDGURHJBCPYISDJ-KPAILUHGSA-N
MW181.29 g/mol
LogP2.82
Rot. Bonds3

About 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine

4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine (PubChem CID 168724621) has the molecular formula C11H16N2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine.

Molecular Properties

Compound Name4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine
PubChem CID168724621
Molecular FormulaC11H16N2
Molecular Weight181.29 g/mol
Exact Mass181.16
IUPAC Name4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine
SMILES[2H]C([2H])=C(c1ccnc(C(C)C)c1N)C([2H])([2H])[2H]
InChIInChI=1S/C11H16N2/c1-7(2)9-5-6-13-11(8(3)4)10(9)12/h5-6,8H,1,12H2,2-4H3/i1D2,2D3
InChIKeyDGURHJBCPYISDJ-KPAILUHGSA-N
XLogP2.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine?
The IUPAC name of 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine (CID 168724621) is 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine.
What is the SMILES notation for 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine?
The canonical SMILES for 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine is [2H]C([2H])=C(c1ccnc(C(C)C)c1N)C([2H])([2H])[2H].
What is the InChIKey of 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine?
The InChIKey is DGURHJBCPYISDJ-KPAILUHGSA-N. The full InChI is InChI=1S/C11H16N2/c1-7(2)9-5-6-13-11(8(3)4)10(9)12/h5-6,8H,1,12H2,2-4H3/i1D2,2D3.
What are the key properties of 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine?
4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine has a molecular weight of 181.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)-2-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 168724621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).