3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium

C16H21N2O+ — CID 7016146

IUPAC3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium
SMILESCOCCC[NH2+][C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C16H20N2O/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3/p+1/t16-/m0/s1
InChIKeyJVNAQQVGWZENIE-INIZCTEOSA-O
MW257.36 g/mol
LogP1.77
Rot. Bonds7

About 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium

3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium (PubChem CID 7016146) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium.

Molecular Properties

Compound Name3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium
PubChem CID7016146
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium
SMILESCOCCC[NH2+][C@@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C16H20N2O/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3/p+1/t16-/m0/s1
InChIKeyJVNAQQVGWZENIE-INIZCTEOSA-O
XLogP1.77
TPSA38.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(R)-phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 7097979
3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;dihydrochloride
CID 45074849
benzhydryl(octadecyl)azanium chloride
CID 88728255
4-methoxy-1-pyridin-4-ylbutan-1-amine
CID 115601661
2-methoxy-N-methyl-N-[1-phenylpropoxy(pyridin-4-yl)methyl]ethanamine
CID 122224079
5-methoxy-N-(1-pyridin-4-ylethyl)pentan-1-amine
CID 103711047
4-benzhydrylpyridine;ethane
CID 90843990
1-methoxy-3-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 63930265
4-(1,2-diphenyl-2-pyridin-4-ylethyl)pyridine
CID 12691374
1-(3-methoxypropyl)-3-phenyl-1-(1-pyridin-4-ylethyl)urea
CID 4070233
trimethyl-(2-phenyl-2-pyridin-4-ylethyl)silane
CID 132534673
4-(5-phenoxy-1-phenylpentyl)pyridine
CID 117067769

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium?
The IUPAC name of 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium (CID 7016146) is 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium.
What is the SMILES notation for 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium?
The canonical SMILES for 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium is COCCC[NH2+][C@@H](c1ccccc1)c1ccncc1.
What is the InChIKey of 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium?
The InChIKey is JVNAQQVGWZENIE-INIZCTEOSA-O. The full InChI is InChI=1S/C16H20N2O/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3/p+1/t16-/m0/s1.
What are the key properties of 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium?
3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium has a molecular weight of 257.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl-[(S)-phenyl(pyridin-4-yl)methyl]azanium is sourced from PubChem (CID 7016146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).