[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium

C20H33N2O3+ — CID 143486220

IUPAC[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
SMILESCCCCCCCCOc1ccc(CCC(N)(CO)C[OH2+])cc1C#N
InChIInChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24/h8-9,13,23-24H,2-7,10-12,15-16,22H2,1H3/p+1
InChIKeyQZSMUBIJQAOUTC-UHFFFAOYSA-O
MW349.50 g/mol
LogP2.64
Rot. Bonds13

About [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium

[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium (PubChem CID 143486220) has the molecular formula C20H33N2O3+ and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium.

Molecular Properties

Compound Name[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
PubChem CID143486220
Molecular FormulaC20H33N2O3+
Molecular Weight349.50 g/mol
Exact Mass349.25
IUPAC Name[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
SMILESCCCCCCCCOc1ccc(CCC(N)(CO)C[OH2+])cc1C#N
InChIInChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24/h8-9,13,23-24H,2-7,10-12,15-16,22H2,1H3/p+1
InChIKeyQZSMUBIJQAOUTC-UHFFFAOYSA-O
XLogP2.64
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173070375
5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
CID 59407522
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
CID 67606655

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium?
The IUPAC name of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium (CID 143486220) is [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium.
What is the SMILES notation for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium?
The canonical SMILES for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium is CCCCCCCCOc1ccc(CCC(N)(CO)C[OH2+])cc1C#N.
What is the InChIKey of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium?
The InChIKey is QZSMUBIJQAOUTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-12-25-19-9-8-17(13-18(19)14-21)10-11-20(22,15-23)16-24/h8-9,13,23-24H,2-7,10-12,15-16,22H2,1H3/p+1.
What are the key properties of [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium?
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium has a molecular weight of 349.50 g/mol, XLogP of 2.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium is sourced from PubChem (CID 143486220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).