[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium

C19H23ClN2O2 — CID 71390246

IUPAC[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
SMILESCCC(C)Cc1ccc(/[N+]([O-])=N/c2ccc(OCCCl)cc2)cc1
InChIInChI=1S/C19H23ClN2O2/c1-3-15(2)14-16-4-8-18(9-5-16)22(23)21-17-6-10-19(11-7-17)24-13-12-20/h4-11,15H,3,12-14H2,1-2H3/b22-21-
InChIKeyUSJYBLFFXXLGPJ-DQRAZIAOSA-N
MW346.86 g/mol
LogP5.82
Rot. Bonds8

About [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium

[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium (PubChem CID 71390246) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium.

Molecular Properties

Compound Name[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
PubChem CID71390246
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium
SMILESCCC(C)Cc1ccc(/[N+]([O-])=N/c2ccc(OCCCl)cc2)cc1
InChIInChI=1S/C19H23ClN2O2/c1-3-15(2)14-16-4-8-18(9-5-16)22(23)21-17-6-10-19(11-7-17)24-13-12-20/h4-11,15H,3,12-14H2,1-2H3/b22-21-
InChIKeyUSJYBLFFXXLGPJ-DQRAZIAOSA-N
XLogP5.82
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(2-methylbutyl)phenyl]-oxido-(4-pentoxyphenyl)iminoazanium
CID 71400436
(4-butylphenyl)-[4-(2-methylbutoxy)phenyl]imino-oxidoazanium
CID 86056798
oxido-(4-tetradecoxyphenyl)-(4-tetradecoxyphenyl)iminoazanium
CID 177416222
(4-butylphenyl)-(4-ethoxyphenyl)imino-oxidoazanium
CID 21449610
(4-heptoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177449528
(4-octoxyphenyl)imino-oxido-(4-propoxyphenyl)azanium
CID 177455412
1-(2-chloroethoxy)-4-(2-phenylbutyl)benzene
CID 90423215
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
(4-methoxyphenyl)-[4-(2-methylbutyl)phenyl]diazene
CID 101070141
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium?
The IUPAC name of [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium (CID 71390246) is [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium.
What is the SMILES notation for [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium?
The canonical SMILES for [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium is CCC(C)Cc1ccc(/[N+]([O-])=N/c2ccc(OCCCl)cc2)cc1.
What is the InChIKey of [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium?
The InChIKey is USJYBLFFXXLGPJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-3-15(2)14-16-4-8-18(9-5-16)22(23)21-17-6-10-19(11-7-17)24-13-12-20/h4-11,15H,3,12-14H2,1-2H3/b22-21-.
What are the key properties of [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium?
[4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium has a molecular weight of 346.86 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)phenyl]imino-[4-(2-methylbutyl)phenyl]-oxidoazanium is sourced from PubChem (CID 71390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).