2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone

C13H16ClNO3 — CID 117427479

IUPAC2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
SMILESCC1(C)COc2cc(C(=O)CN)cc(Cl)c2OC1
InChIInChI=1S/C13H16ClNO3/c1-13(2)6-17-11-4-8(10(16)5-15)3-9(14)12(11)18-7-13/h3-4H,5-7,15H2,1-2H3
InChIKeyRTHOUDHAVLPOQI-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.28
Rot. Bonds2

About 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone

2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone (PubChem CID 117427479) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
PubChem CID117427479
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
SMILESCC1(C)COc2cc(C(=O)CN)cc(Cl)c2OC1
InChIInChI=1S/C13H16ClNO3/c1-13(2)6-17-11-4-8(10(16)5-15)3-9(14)12(11)18-7-13/h3-4H,5-7,15H2,1-2H3
InChIKeyRTHOUDHAVLPOQI-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone with MolForge

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Related Compounds

1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
CID 117392708
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
CID 122235372
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone?
The IUPAC name of 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone (CID 117427479) is 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone?
The canonical SMILES for 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone is CC1(C)COc2cc(C(=O)CN)cc(Cl)c2OC1.
What is the InChIKey of 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone?
The InChIKey is RTHOUDHAVLPOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2)6-17-11-4-8(10(16)5-15)3-9(14)12(11)18-7-13/h3-4H,5-7,15H2,1-2H3.
What are the key properties of 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone?
2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone has a molecular weight of 269.73 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone is sourced from PubChem (CID 117427479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).