(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium

C13H20N+ — CID 163299620

IUPAC(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
SMILESCC(C)[N@+](C)(CC=C)C1=CC=CC=C1
InChIInChI=1S/C13H20N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3/q+1/t14-/m0/s1
InChIKeyANAZYRDXDLQYHR-AWEZNQCLSA-N
MW190.30 g/mol
LogP3.30
Rot. Bonds4

About (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium

(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium (PubChem CID 163299620) has the molecular formula C13H20N+ and a molecular weight of 190.30 g/mol. Its IUPAC name is (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium.

Molecular Properties

Compound Name(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
PubChem CID163299620
Molecular FormulaC13H20N+
Molecular Weight190.30 g/mol
Exact Mass190.16
IUPAC Name(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
SMILESCC(C)[N@+](C)(CC=C)C1=CC=CC=C1
InChIInChI=1S/C13H20N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3/q+1/t14-/m0/s1
InChIKeyANAZYRDXDLQYHR-AWEZNQCLSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity180

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium?
The IUPAC name of (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium (CID 163299620) is (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium.
What is the SMILES notation for (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium?
The canonical SMILES for (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium is CC(C)[N@+](C)(CC=C)C1=CC=CC=C1.
What is the InChIKey of (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium?
The InChIKey is ANAZYRDXDLQYHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C13H20N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h5-10,12H,1,11H2,2-4H3/q+1/t14-/m0/s1.
What are the key properties of (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium?
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium has a molecular weight of 190.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium is sourced from PubChem (CID 163299620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).