3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine

C16H23NO — CID 70373887

IUPAC3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)=CCOC1CN(C)CCc2ccccc21
InChIInChI=1S/C16H23NO/c1-13(2)9-11-18-16-12-17(3)10-8-14-6-4-5-7-15(14)16/h4-7,9,16H,8,10-12H2,1-3H3
InChIKeyMGEFHYOONQXAEV-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.20
Rot. Bonds3

About 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine

3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 70373887) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID70373887
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)=CCOC1CN(C)CCc2ccccc21
InChIInChI=1S/C16H23NO/c1-13(2)9-11-18-16-12-17(3)10-8-14-6-4-5-7-15(14)16/h4-7,9,16H,8,10-12H2,1-3H3
InChIKeyMGEFHYOONQXAEV-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67824491
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
CID 173183510
3-fluoro-5-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 142681454
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 57307923
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
CID 21030190
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
1-(2,3-dihydro-1H-inden-1-yloxymethoxy)-2,3-dihydro-1H-indene
CID 70037925

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 70373887) is 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine is CC(C)=CCOC1CN(C)CCc2ccccc21.
What is the InChIKey of 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MGEFHYOONQXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13(2)9-11-18-16-12-17(3)10-8-14-6-4-5-7-15(14)16/h4-7,9,16H,8,10-12H2,1-3H3.
What are the key properties of 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine?
3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 245.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 70373887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).