4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine

C17H24N4O2 — CID 3066176

IUPAC4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine
SMILESNc1ccc(OCCCCCOc2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C17H24N4O2/c18-14-6-4-12(10-16(14)20)22-8-2-1-3-9-23-13-5-7-15(19)17(21)11-13/h4-7,10-11H,1-3,8-9,18-21H2
InChIKeyJVJALUWIKDCMKQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.64
Rot. Bonds8

About 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine

4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine (PubChem CID 3066176) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine
PubChem CID3066176
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine
SMILESNc1ccc(OCCCCCOc2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C17H24N4O2/c18-14-6-4-12(10-16(14)20)22-8-2-1-3-9-23-13-5-7-15(19)17(21)11-13/h4-7,10-11H,1-3,8-9,18-21H2
InChIKeyJVJALUWIKDCMKQ-UHFFFAOYSA-N
XLogP2.64
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine?
The IUPAC name of 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine (CID 3066176) is 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine?
The canonical SMILES for 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine is Nc1ccc(OCCCCCOc2ccc(N)c(N)c2)cc1N.
What is the InChIKey of 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine?
The InChIKey is JVJALUWIKDCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c18-14-6-4-12(10-16(14)20)22-8-2-1-3-9-23-13-5-7-15(19)17(21)11-13/h4-7,10-11H,1-3,8-9,18-21H2.
What are the key properties of 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine?
4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine has a molecular weight of 316.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-diaminophenoxy)pentoxy]benzene-1,2-diamine is sourced from PubChem (CID 3066176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).