(S)-methyl-phenyl-propan-2-yl-propylazanium

C13H22N+ — CID 163299662

IUPAC(S)-methyl-phenyl-propan-2-yl-propylazanium
SMILESCCC[N@+](C)(c1ccccc1)C(C)C
InChIInChI=1S/C13H22N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3/q+1/t14-/m0/s1
InChIKeyXCCIERHVZOFQFA-AWEZNQCLSA-N
MW192.33 g/mol
LogP3.44
Rot. Bonds4

About (S)-methyl-phenyl-propan-2-yl-propylazanium

(S)-methyl-phenyl-propan-2-yl-propylazanium (PubChem CID 163299662) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is (S)-methyl-phenyl-propan-2-yl-propylazanium.

Molecular Properties

Compound Name(S)-methyl-phenyl-propan-2-yl-propylazanium
PubChem CID163299662
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name(S)-methyl-phenyl-propan-2-yl-propylazanium
SMILESCCC[N@+](C)(c1ccccc1)C(C)C
InChIInChI=1S/C13H22N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3/q+1/t14-/m0/s1
InChIKeyXCCIERHVZOFQFA-AWEZNQCLSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(S)-methyl-phenyl-propan-2-yl-propylazanium iodide
CID 163299661
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
CID 163299651
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
dimethyl-di(propan-2-yl)azanium;triethyl(phenyl)azanium
CID 159297233
CID 134991224
CID 134991224
methyl-phenyl-di(tridecyl)azanium
CID 90292596
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
benzyl-diphenyl-propylazanium chloride
CID 20525509
diphenyl-di(propan-2-yl)azanium
CID 70556389
N-methyl-N-propan-2-ylbenzeneamine oxide
CID 15036075
triethyl(phenyl)azanium hydroxide
CID 2735149
dimethyl-octyl-phenylazanium
CID 54404840

Frequently Asked Questions

What is the IUPAC name of (S)-methyl-phenyl-propan-2-yl-propylazanium?
The IUPAC name of (S)-methyl-phenyl-propan-2-yl-propylazanium (CID 163299662) is (S)-methyl-phenyl-propan-2-yl-propylazanium.
What is the SMILES notation for (S)-methyl-phenyl-propan-2-yl-propylazanium?
The canonical SMILES for (S)-methyl-phenyl-propan-2-yl-propylazanium is CCC[N@+](C)(c1ccccc1)C(C)C.
What is the InChIKey of (S)-methyl-phenyl-propan-2-yl-propylazanium?
The InChIKey is XCCIERHVZOFQFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C13H22N/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3/q+1/t14-/m0/s1.
What are the key properties of (S)-methyl-phenyl-propan-2-yl-propylazanium?
(S)-methyl-phenyl-propan-2-yl-propylazanium has a molecular weight of 192.33 g/mol, XLogP of 3.44, 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-propylazanium is sourced from PubChem (CID 163299662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).