3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one

C13H16ClNO3 — CID 117427376

IUPAC3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
SMILESCc1c(C(=O)CCN)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C13H16ClNO3/c1-8-9(11(16)3-4-15)7-10(14)13-12(8)17-5-2-6-18-13/h7H,2-6,15H2,1H3
InChIKeyCJOUTEFOEGKQIE-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.34
Rot. Bonds3

About 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one

3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one (PubChem CID 117427376) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
PubChem CID117427376
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
SMILESCc1c(C(=O)CCN)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C13H16ClNO3/c1-8-9(11(16)3-4-15)7-10(14)13-12(8)17-5-2-6-18-13/h7H,2-6,15H2,1H3
InChIKeyCJOUTEFOEGKQIE-UHFFFAOYSA-N
XLogP2.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one with MolForge

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Related Compounds

3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
2-amino-1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 84701574
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
CID 117422932
3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
CID 117467121
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 117458830

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one?
The IUPAC name of 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one (CID 117427376) is 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one is Cc1c(C(=O)CCN)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one?
The InChIKey is CJOUTEFOEGKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-9(11(16)3-4-15)7-10(14)13-12(8)17-5-2-6-18-13/h7H,2-6,15H2,1H3.
What are the key properties of 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one?
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one has a molecular weight of 269.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one is sourced from PubChem (CID 117427376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).