2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium

C17H23N2+ — CID 90946663

IUPAC2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium
SMILESC[N+]#CCc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C17H23N2/c1-18-10-7-14-5-6-15-8-11-19(17-3-2-4-17)12-9-16(15)13-14/h5-6,13,17H,2-4,7-9,11-12H2,1H3/q+1
InChIKeyZWFYNPNIQPWTDF-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.14
Rot. Bonds2

About 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium

2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium (PubChem CID 90946663) has the molecular formula C17H23N2+ and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium.

Molecular Properties

Compound Name2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium
PubChem CID90946663
Molecular FormulaC17H23N2+
Molecular Weight255.38 g/mol
Exact Mass255.19
IUPAC Name2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium
SMILESC[N+]#CCc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C17H23N2/c1-18-10-7-14-5-6-15-8-11-19(17-3-2-4-17)12-9-16(15)13-14/h5-6,13,17H,2-4,7-9,11-12H2,1H3/q+1
InChIKeyZWFYNPNIQPWTDF-UHFFFAOYSA-N
XLogP3.14
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanamine
CID 58277841
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
7-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 58277899
3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
CID 67160773
3-cyclopentyl-9-methyl-2,4,5,6-tetrahydro-1H-3-benzazocine;ethane
CID 143718969
1-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-pyridin-4-ylpropan-2-ol
CID 58277876
6-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 91200429
2-cyclopropyl-7-ethyl-3,4-dihydro-1H-isoquinoline
CID 138530633
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-morpholin-4-ylethanone
CID 58277805
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-(2-methylpyrazol-3-yl)acetamide
CID 46834793
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
CID 58940734
3-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N,N-dimethylprop-1-en-2-amine
CID 89391272

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium?
The IUPAC name of 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium (CID 90946663) is 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium.
What is the SMILES notation for 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium?
The canonical SMILES for 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium is C[N+]#CCc1ccc2c(c1)CCN(C1CCC1)CC2.
What is the InChIKey of 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium?
The InChIKey is ZWFYNPNIQPWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2/c1-18-10-7-14-5-6-15-8-11-19(17-3-2-4-17)12-9-16(15)13-14/h5-6,13,17H,2-4,7-9,11-12H2,1H3/q+1.
What are the key properties of 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium?
2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium has a molecular weight of 255.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-N-methylacetonitrilium is sourced from PubChem (CID 90946663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).