3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

C16H24N2O3 — CID 67263908

IUPAC3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC1COCCO1)CC2
InChIInChI=1S/C16H24N2O3/c1-19-16-9-13-3-5-18(4-2-12(13)8-15(16)17)10-14-11-20-6-7-21-14/h8-9,14H,2-7,10-11,17H2,1H3
InChIKeyJLDRJXYVBYKLND-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.09
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 67263908) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID67263908
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC1COCCO1)CC2
InChIInChI=1S/C16H24N2O3/c1-19-16-9-13-3-5-18(4-2-12(13)8-15(16)17)10-14-11-20-6-7-21-14/h8-9,14H,2-7,10-11,17H2,1H3
InChIKeyJLDRJXYVBYKLND-UHFFFAOYSA-N
XLogP1.09
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 67263908) is 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is COc1cc2c(cc1N)CCN(CC1COCCO1)CC2.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is JLDRJXYVBYKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-19-16-9-13-3-5-18(4-2-12(13)8-15(16)17)10-14-11-20-6-7-21-14/h8-9,14H,2-7,10-11,17H2,1H3.
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 292.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 67263908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).