4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine

C18H20N2O2 — CID 53427797

IUPAC4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(Oc2cccc(OC3=CC=C(N)CC3)c2)CC1
InChIInChI=1S/C18H20N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-4,6,8,10,12H,5,7,9,11,19-20H2
InChIKeyNNRICBNLCILRIT-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.48
Rot. Bonds4

About 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine

4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine (PubChem CID 53427797) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine
PubChem CID53427797
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(Oc2cccc(OC3=CC=C(N)CC3)c2)CC1
InChIInChI=1S/C18H20N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-4,6,8,10,12H,5,7,9,11,19-20H2
InChIKeyNNRICBNLCILRIT-UHFFFAOYSA-N
XLogP3.48
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine (CID 53427797) is 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine is NC1=CC=C(Oc2cccc(OC3=CC=C(N)CC3)c2)CC1.
What is the InChIKey of 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine?
The InChIKey is NNRICBNLCILRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-13-4-8-15(9-5-13)21-17-2-1-3-18(12-17)22-16-10-6-14(20)7-11-16/h1-4,6,8,10,12H,5,7,9,11,19-20H2.
What are the key properties of 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine?
4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine has a molecular weight of 296.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 53427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).