2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline

C30H27NO — CID 135245526

IUPAC2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline
SMILESNc1ccccc1OCc1ccc(C2=C(Cc3ccccc3)CCC=C2)c2ccccc12
InChIInChI=1S/C30H27NO/c31-29-16-8-9-17-30(29)32-21-24-18-19-28(27-15-7-6-14-26(24)27)25-13-5-4-12-23(25)20-22-10-2-1-3-11-22/h1-3,5-11,13-19H,4,12,20-21,31H2
InChIKeyIUZWQJPLFZFWRK-UHFFFAOYSA-N
MW417.55 g/mol
LogP7.35
Rot. Bonds6

About 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline

2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline (PubChem CID 135245526) has the molecular formula C30H27NO and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline
PubChem CID135245526
Molecular FormulaC30H27NO
Molecular Weight417.55 g/mol
Exact Mass417.21
IUPAC Name2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline
SMILESNc1ccccc1OCc1ccc(C2=C(Cc3ccccc3)CCC=C2)c2ccccc12
InChIInChI=1S/C30H27NO/c31-29-16-8-9-17-30(29)32-21-24-18-19-28(27-15-7-6-14-26(24)27)25-13-5-4-12-23(25)20-22-10-2-1-3-11-22/h1-3,5-11,13-19H,4,12,20-21,31H2
InChIKeyIUZWQJPLFZFWRK-UHFFFAOYSA-N
XLogP7.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline?
The IUPAC name of 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline (CID 135245526) is 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline.
What is the SMILES notation for 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline?
The canonical SMILES for 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline is Nc1ccccc1OCc1ccc(C2=C(Cc3ccccc3)CCC=C2)c2ccccc12.
What is the InChIKey of 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline?
The InChIKey is IUZWQJPLFZFWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO/c31-29-16-8-9-17-30(29)32-21-24-18-19-28(27-15-7-6-14-26(24)27)25-13-5-4-12-23(25)20-22-10-2-1-3-11-22/h1-3,5-11,13-19H,4,12,20-21,31H2.
What are the key properties of 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline?
2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline has a molecular weight of 417.55 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]methoxy]aniline is sourced from PubChem (CID 135245526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).