3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H18N2O2 — CID 103312969

IUPAC3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNCc1cccc(OC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C17H18N2O2/c18-11-12-4-3-6-14(10-12)21-16-9-8-13-5-1-2-7-15(13)19-17(16)20/h1-7,10,16H,8-9,11,18H2,(H,19,20)
InChIKeyDQBGTDDCVRIXTI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.48
Rot. Bonds3

About 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103312969) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103312969
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNCc1cccc(OC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C17H18N2O2/c18-11-12-4-3-6-14(10-12)21-16-9-8-13-5-1-2-7-15(13)19-17(16)20/h1-7,10,16H,8-9,11,18H2,(H,19,20)
InChIKeyDQBGTDDCVRIXTI-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
ethyl 2-[methyl-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]acetate
CID 103313878
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103312969) is 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is NCc1cccc(OC2CCc3ccccc3NC2=O)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DQBGTDDCVRIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-11-12-4-3-6-14(10-12)21-16-9-8-13-5-1-2-7-15(13)19-17(16)20/h1-7,10,16H,8-9,11,18H2,(H,19,20).
What are the key properties of 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 282.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103312969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).