(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium

C22H32N3O+ — CID 162523908

IUPAC(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium
SMILESCCc1cc(C(C)(C)CC(C)(C)C)cc(/N=[NH+]/c2ccccc2N)c1O
InChIInChI=1S/C22H31N3O/c1-7-15-12-16(22(5,6)14-21(2,3)4)13-19(20(15)26)25-24-18-11-9-8-10-17(18)23/h8-13,26H,7,14,23H2,1-6H3/p+1/b25-24+
InChIKeyPZWUHHQMILYZMZ-OCOZRVBESA-O
MW354.52 g/mol
LogP4.75
Rot. Bonds5

About (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium

(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium (PubChem CID 162523908) has the molecular formula C22H32N3O+ and a molecular weight of 354.52 g/mol. Its IUPAC name is (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium.

Molecular Properties

Compound Name(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium
PubChem CID162523908
Molecular FormulaC22H32N3O+
Molecular Weight354.52 g/mol
Exact Mass354.25
IUPAC Name(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium
SMILESCCc1cc(C(C)(C)CC(C)(C)C)cc(/N=[NH+]/c2ccccc2N)c1O
InChIInChI=1S/C22H31N3O/c1-7-15-12-16(22(5,6)14-21(2,3)4)13-19(20(15)26)25-24-18-11-9-8-10-17(18)23/h8-13,26H,7,14,23H2,1-6H3/p+1/b25-24+
InChIKeyPZWUHHQMILYZMZ-OCOZRVBESA-O
XLogP4.75
TPSA72.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium?
The IUPAC name of (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium (CID 162523908) is (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium.
What is the SMILES notation for (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium?
The canonical SMILES for (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium is CCc1cc(C(C)(C)CC(C)(C)C)cc(/N=[NH+]/c2ccccc2N)c1O.
What is the InChIKey of (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium?
The InChIKey is PZWUHHQMILYZMZ-OCOZRVBESA-O. The full InChI is InChI=1S/C22H31N3O/c1-7-15-12-16(22(5,6)14-21(2,3)4)13-19(20(15)26)25-24-18-11-9-8-10-17(18)23/h8-13,26H,7,14,23H2,1-6H3/p+1/b25-24+.
What are the key properties of (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium?
(2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium has a molecular weight of 354.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[3-ethyl-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]iminoazanium is sourced from PubChem (CID 162523908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).