3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione

C16H18N2O2 — CID 59802949

IUPAC3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCCc3ccc(CN)cc32)c(=O)c1=O
InChIInChI=1S/C16H18N2O2/c1-10-14(16(20)15(10)19)18-7-3-2-4-12-6-5-11(9-17)8-13(12)18/h5-6,8H,2-4,7,9,17H2,1H3
InChIKeyHFBBSHSDPLHTNO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.52
Rot. Bonds2

About 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione

3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 59802949) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID59802949
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCCc3ccc(CN)cc32)c(=O)c1=O
InChIInChI=1S/C16H18N2O2/c1-10-14(16(20)15(10)19)18-7-3-2-4-12-6-5-11(9-17)8-13(12)18/h5-6,8H,2-4,7,9,17H2,1H3
InChIKeyHFBBSHSDPLHTNO-UHFFFAOYSA-N
XLogP1.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione (CID 59802949) is 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(N2CCCCc3ccc(CN)cc32)c(=O)c1=O.
What is the InChIKey of 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is HFBBSHSDPLHTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-14(16(20)15(10)19)18-7-3-2-4-12-6-5-11(9-17)8-13(12)18/h5-6,8H,2-4,7,9,17H2,1H3.
What are the key properties of 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione?
3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 270.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59802949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).