4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine

C19H20N4O2 — CID 141165191

IUPAC4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine
SMILESNc1ccc(OC(Oc2ccc(N)cc2N)c2ccccc2)c(N)c1
InChIInChI=1S/C19H20N4O2/c20-13-6-8-17(15(22)10-13)24-19(12-4-2-1-3-5-12)25-18-9-7-14(21)11-16(18)23/h1-11,19H,20-23H2
InChIKeyHQYRMTJJWKKLPN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.17
Rot. Bonds5

About 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine

4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine (PubChem CID 141165191) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine
PubChem CID141165191
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine
SMILESNc1ccc(OC(Oc2ccc(N)cc2N)c2ccccc2)c(N)c1
InChIInChI=1S/C19H20N4O2/c20-13-6-8-17(15(22)10-13)24-19(12-4-2-1-3-5-12)25-18-9-7-14(21)11-16(18)23/h1-11,19H,20-23H2
InChIKeyHQYRMTJJWKKLPN-UHFFFAOYSA-N
XLogP3.17
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine?
The IUPAC name of 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine (CID 141165191) is 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine is Nc1ccc(OC(Oc2ccc(N)cc2N)c2ccccc2)c(N)c1.
What is the InChIKey of 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine?
The InChIKey is HQYRMTJJWKKLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-13-6-8-17(15(22)10-13)24-19(12-4-2-1-3-5-12)25-18-9-7-14(21)11-16(18)23/h1-11,19H,20-23H2.
What are the key properties of 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine?
4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine has a molecular weight of 336.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine is sourced from PubChem (CID 141165191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).