(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium

C21H28N2O2 — CID 86056798

IUPAC(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
SMILESCCCCc1ccc(/[N+]([O-])=N/c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-4-6-7-18-8-12-20(13-9-18)23(24)22-19-10-14-21(15-11-19)25-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b23-22-
InChIKeyYOBBUNPUFOFFHX-FCQUAONHSA-N
MW340.47 g/mol
LogP6.38
Rot. Bonds9

About (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium

(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium (PubChem CID 86056798) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium.

Molecular Properties

Compound Name(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
PubChem CID86056798
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
SMILESCCCCc1ccc(/[N+]([O-])=N/c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-4-6-7-18-8-12-20(13-9-18)23(24)22-19-10-14-21(15-11-19)25-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b23-22-
InChIKeyYOBBUNPUFOFFHX-FCQUAONHSA-N
XLogP6.38
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-butylphenyl)-(4-ethoxyphenyl)imino-oxidoazanium
CID 21449610
[4-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
CID 71400436
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896
[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
CID 71390246
oxido-(4-tetradecoxyphenyl)-(4-tetradecoxyphenyl)iminoazanium
CID 177416222
3-(4-butylphenoxy)-2-methylpropan-1-amine
CID 115492916
(4-methylphenyl)-(4-nonylphenyl)imino-oxidoazanium
CID 12609942
(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177449528
(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177455412
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
1-(4-butylphenoxy)-3-methylpentan-2-amine
CID 115492419
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium?
The IUPAC name of (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium (CID 86056798) is (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium.
What is the SMILES notation for (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium?
The canonical SMILES for (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium is CCCCc1ccc(/[N+]([O-])=N/c2ccc(OCC(C)CC)cc2)cc1.
What is the InChIKey of (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium?
The InChIKey is YOBBUNPUFOFFHX-FCQUAONHSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-4-6-7-18-8-12-20(13-9-18)23(24)22-19-10-14-21(15-11-19)25-16-17(3)5-2/h8-15,17H,4-7,16H2,1-3H3/b23-22-.
What are the key properties of (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium?
(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium has a molecular weight of 340.47 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium is sourced from PubChem (CID 86056798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).