8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine

C34H30IN4O2- — CID 158154182

IUPAC8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine
SMILESNc1cccc2cccc(I)c12.Nc1ccccc1Oc1cccc2cccc(N)c12.[CH3-].c1ccc2ocnc2c1
InChIInChI=1S/C16H14N2O.C10H8IN.C7H5NO.CH3/c17-12-7-1-2-9-14(12)19-15-10-4-6-11-5-3-8-13(18)16(11)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-2-4-7-6(3-1)8-5-9-7;/h1-10H,17-18H2;1-6H,12H2;1-5H;1H3/q;;;-1
InChIKeyFVMBUESTGNXWPT-UHFFFAOYSA-N
MW653.54 g/mol
LogP9.10
Rot. Bonds2

About 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine

8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine (PubChem CID 158154182) has the molecular formula C34H30IN4O2- and a molecular weight of 653.54 g/mol. Its IUPAC name is 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine.

Molecular Properties

Compound Name8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine
PubChem CID158154182
Molecular FormulaC34H30IN4O2-
Molecular Weight653.54 g/mol
Exact Mass653.14
IUPAC Name8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine
SMILESNc1cccc2cccc(I)c12.Nc1ccccc1Oc1cccc2cccc(N)c12.[CH3-].c1ccc2ocnc2c1
InChIInChI=1S/C16H14N2O.C10H8IN.C7H5NO.CH3/c17-12-7-1-2-9-14(12)19-15-10-4-6-11-5-3-8-13(18)16(11)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-2-4-7-6(3-1)8-5-9-7;/h1-10H,17-18H2;1-6H,12H2;1-5H;1H3/q;;;-1
InChIKeyFVMBUESTGNXWPT-UHFFFAOYSA-N
XLogP9.10
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.54
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine?
The IUPAC name of 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine (CID 158154182) is 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine.
What is the SMILES notation for 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine?
The canonical SMILES for 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine is Nc1cccc2cccc(I)c12.Nc1ccccc1Oc1cccc2cccc(N)c12.[CH3-].c1ccc2ocnc2c1.
What is the InChIKey of 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine?
The InChIKey is FVMBUESTGNXWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.C10H8IN.C7H5NO.CH3/c17-12-7-1-2-9-14(12)19-15-10-4-6-11-5-3-8-13(18)16(11)15;11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-2-4-7-6(3-1)8-5-9-7;/h1-10H,17-18H2;1-6H,12H2;1-5H;1H3/q;;;-1.
What are the key properties of 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine?
8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine has a molecular weight of 653.54 g/mol, XLogP of 9.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminophenoxy)naphthalen-1-amine;1,3-benzoxazole;carbanide;8-iodonaphthalen-1-amine is sourced from PubChem (CID 158154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).