3,6-bis(4-aminophenoxy)benzene-1,2-diamine

C18H18N4O2 — CID 158381667

IUPAC3,6-bis(4-aminophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(N)c2N)cc1
InChIInChI=1S/C18H18N4O2/c19-11-1-5-13(6-2-11)23-15-9-10-16(18(22)17(15)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2
InChIKeyGVWDJYDYVOWIDW-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.60
Rot. Bonds4

About 3,6-bis(4-aminophenoxy)benzene-1,2-diamine

3,6-bis(4-aminophenoxy)benzene-1,2-diamine (PubChem CID 158381667) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3,6-bis(4-aminophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3,6-bis(4-aminophenoxy)benzene-1,2-diamine
PubChem CID158381667
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3,6-bis(4-aminophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(N)c2N)cc1
InChIInChI=1S/C18H18N4O2/c19-11-1-5-13(6-2-11)23-15-9-10-16(18(22)17(15)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2
InChIKeyGVWDJYDYVOWIDW-UHFFFAOYSA-N
XLogP3.60
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)aniline
CID 161415647
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
4-[3-(4-aminophenoxy)-4-[2,4-bis(4-aminophenoxy)phenoxy]phenoxy]aniline
CID 160580543
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
CID 175044798
CID 175044798
4-phenoxyaniline
CID 158390066
4-[3-(4-aminophenoxy)-2,5-dimethylphenoxy]aniline
CID 139877807
benzene-1,4-diamine;methane
CID 158825195
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-aminophenoxy)benzene-1,2-diamine?
The IUPAC name of 3,6-bis(4-aminophenoxy)benzene-1,2-diamine (CID 158381667) is 3,6-bis(4-aminophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 3,6-bis(4-aminophenoxy)benzene-1,2-diamine?
The canonical SMILES for 3,6-bis(4-aminophenoxy)benzene-1,2-diamine is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(N)c2N)cc1.
What is the InChIKey of 3,6-bis(4-aminophenoxy)benzene-1,2-diamine?
The InChIKey is GVWDJYDYVOWIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-11-1-5-13(6-2-11)23-15-9-10-16(18(22)17(15)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2.
What are the key properties of 3,6-bis(4-aminophenoxy)benzene-1,2-diamine?
3,6-bis(4-aminophenoxy)benzene-1,2-diamine has a molecular weight of 322.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-aminophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 158381667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).