4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline

C18H18N2O — CID 152565245

IUPAC4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(Oc3ccccc3)C=C2)cc1
InChIInChI=1S/C18H18N2O/c19-16-8-6-14(7-9-16)15-10-12-18(20,13-11-15)21-17-4-2-1-3-5-17/h1-12H,13,19-20H2
InChIKeyYQIOYGJTCRJIKH-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.35
Rot. Bonds3

About 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline

4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline (PubChem CID 152565245) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
PubChem CID152565245
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
SMILESNc1ccc(C2=CCC(N)(Oc3ccccc3)C=C2)cc1
InChIInChI=1S/C18H18N2O/c19-16-8-6-14(7-9-16)15-10-12-18(20,13-11-15)21-17-4-2-1-3-5-17/h1-12H,13,19-20H2
InChIKeyYQIOYGJTCRJIKH-UHFFFAOYSA-N
XLogP3.35
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline (CID 152565245) is 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline is Nc1ccc(C2=CCC(N)(Oc3ccccc3)C=C2)cc1.
What is the InChIKey of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is YQIOYGJTCRJIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-16-8-6-14(7-9-16)15-10-12-18(20,13-11-15)21-17-4-2-1-3-5-17/h1-12H,13,19-20H2.
What are the key properties of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline?
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 152565245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).