4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline

C18H22N2O — CID 68529092

IUPAC4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline
SMILESCOC1=CCC2=CCN(Cc3ccc(N)cc3)CCC2=C1
InChIInChI=1S/C18H22N2O/c1-21-18-7-4-15-8-10-20(11-9-16(15)12-18)13-14-2-5-17(19)6-3-14/h2-3,5-8,12H,4,9-11,13,19H2,1H3
InChIKeyWPROPKAKDHWAJW-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.26
Rot. Bonds3

About 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline

4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline (PubChem CID 68529092) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline
PubChem CID68529092
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline
SMILESCOC1=CCC2=CCN(Cc3ccc(N)cc3)CCC2=C1
InChIInChI=1S/C18H22N2O/c1-21-18-7-4-15-8-10-20(11-9-16(15)12-18)13-14-2-5-17(19)6-3-14/h2-3,5-8,12H,4,9-11,13,19H2,1H3
InChIKeyWPROPKAKDHWAJW-UHFFFAOYSA-N
XLogP3.26
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline?
The IUPAC name of 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline (CID 68529092) is 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline?
The canonical SMILES for 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline is COC1=CCC2=CCN(Cc3ccc(N)cc3)CCC2=C1.
What is the InChIKey of 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline?
The InChIKey is WPROPKAKDHWAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-21-18-7-4-15-8-10-20(11-9-16(15)12-18)13-14-2-5-17(19)6-3-14/h2-3,5-8,12H,4,9-11,13,19H2,1H3.
What are the key properties of 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline?
4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline has a molecular weight of 282.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxy-1,2,4,6-tetrahydro-3-benzazepin-3-yl)methyl]aniline is sourced from PubChem (CID 68529092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).