[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C16H22N2O — CID 80599164

IUPAC[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESNCC1(C(=O)N2CCc3ccccc3CC2)CCC1
InChIInChI=1S/C16H22N2O/c17-12-16(8-3-9-16)15(19)18-10-6-13-4-1-2-5-14(13)7-11-18/h1-2,4-5H,3,6-12,17H2
InChIKeyNCMDUUUJOZVSLC-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.74
Rot. Bonds2

About [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 80599164) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID80599164
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESNCC1(C(=O)N2CCc3ccccc3CC2)CCC1
InChIInChI=1S/C16H22N2O/c17-12-16(8-3-9-16)15(19)18-10-6-13-4-1-2-5-14(13)7-11-18/h1-2,4-5H,3,6-12,17H2
InChIKeyNCMDUUUJOZVSLC-UHFFFAOYSA-N
XLogP1.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 80599164) is [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is NCC1(C(=O)N2CCc3ccccc3CC2)CCC1.
What is the InChIKey of [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is NCMDUUUJOZVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-12-16(8-3-9-16)15(19)18-10-6-13-4-1-2-5-14(13)7-11-18/h1-2,4-5H,3,6-12,17H2.
What are the key properties of [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
[1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 258.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclobutyl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 80599164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).