4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine

C13H14IN3O — CID 88997771

IUPAC4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine
SMILESNc1ccc(C(I)Oc2ccccc2N)cc1N
InChIInChI=1S/C13H14IN3O/c14-13(8-5-6-9(15)11(17)7-8)18-12-4-2-1-3-10(12)16/h1-7,13H,15-17H2
InChIKeyMUUMUXSOFCOQFO-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.95
Rot. Bonds3

About 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine

4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine (PubChem CID 88997771) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine
PubChem CID88997771
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine
SMILESNc1ccc(C(I)Oc2ccccc2N)cc1N
InChIInChI=1S/C13H14IN3O/c14-13(8-5-6-9(15)11(17)7-8)18-12-4-2-1-3-10(12)16/h1-7,13H,15-17H2
InChIKeyMUUMUXSOFCOQFO-UHFFFAOYSA-N
XLogP2.95
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline
CID 88997821
2-propan-2-yloxyaniline;hydrochloride
CID 24779669
4-benzhydrylbenzene-1,2-diamine
CID 154281140
1,2-bis(2-aminophenoxy)ethane-1,2-didiazonium
CID 57145330
2-[(2R,4R)-4-(2-aminophenoxy)pentan-2-yl]oxyaniline
CID 58649295
2-[2-[2-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338600
2-[iodo(naphthalen-2-yl)methoxy]naphthalene
CID 57251053
4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine
CID 141165191
2-(2-aminophenoxy)peroxyaniline
CID 15807265
2-(4-methyl-1-phenylpentoxy)aniline
CID 139610143
2-[1-(2-aminophenoxy)-3-phenylpropoxy]aniline
CID 67573407
benzene-1,2-diamine;tetrahydrofluoride
CID 174941051

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine?
The IUPAC name of 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine (CID 88997771) is 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine?
The canonical SMILES for 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine is Nc1ccc(C(I)Oc2ccccc2N)cc1N.
What is the InChIKey of 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine?
The InChIKey is MUUMUXSOFCOQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c14-13(8-5-6-9(15)11(17)7-8)18-12-4-2-1-3-10(12)16/h1-7,13H,15-17H2.
What are the key properties of 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine?
4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine has a molecular weight of 355.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenoxy)-iodomethyl]benzene-1,2-diamine is sourced from PubChem (CID 88997771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).