methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate

C13H17NO2 — CID 63152884

IUPACmethyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
SMILESCOC(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)10-14-8-4-7-11-5-2-3-6-12(11)9-14/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHWGJVBUBKAJRTH-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate

methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate (PubChem CID 63152884) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
PubChem CID63152884
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
SMILESCOC(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)10-14-8-4-7-11-5-2-3-6-12(11)9-14/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHWGJVBUBKAJRTH-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63573779
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
methyl 2-(6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 20765990
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
1-(5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153150
N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)prop-2-en-1-amine
CID 103070503
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate?
The IUPAC name of methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate (CID 63152884) is methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate is COC(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate?
The InChIKey is HWGJVBUBKAJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)10-14-8-4-7-11-5-2-3-6-12(11)9-14/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate?
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate has a molecular weight of 219.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate is sourced from PubChem (CID 63152884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).