4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline

C20H18N2 — CID 59935116

IUPAC4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
SMILESNc1ccc(N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C20H18N2/c21-17-11-13-18(14-12-17)22-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)22/h1-8,11-14H,9-10,21H2
InChIKeyMVPKIHQAEWBSOO-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.84
Rot. Bonds1

About 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline

4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline (PubChem CID 59935116) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline.

Molecular Properties

Compound Name4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
PubChem CID59935116
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
SMILESNc1ccc(N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C20H18N2/c21-17-11-13-18(14-12-17)22-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)22/h1-8,11-14H,9-10,21H2
InChIKeyMVPKIHQAEWBSOO-UHFFFAOYSA-N
XLogP4.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline?
The IUPAC name of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline (CID 59935116) is 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline.
What is the SMILES notation for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline?
The canonical SMILES for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline is Nc1ccc(N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline?
The InChIKey is MVPKIHQAEWBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c21-17-11-13-18(14-12-17)22-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)22/h1-8,11-14H,9-10,21H2.
What are the key properties of 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline?
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline has a molecular weight of 286.38 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline is sourced from PubChem (CID 59935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).