1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine

C15H20ClNO2 — CID 117452423

IUPAC1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
SMILESCc1c(C2(C(C)N)CC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-9-11(15(4-5-15)10(2)17)8-12(16)14-13(9)18-6-3-7-19-14/h8,10H,3-7,17H2,1-2H3
InChIKeyXVMHYCKPFWXZJI-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.19
Rot. Bonds2

About 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine

1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine (PubChem CID 117452423) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
PubChem CID117452423
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
SMILESCc1c(C2(C(C)N)CC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-9-11(15(4-5-15)10(2)17)8-12(16)14-13(9)18-6-3-7-19-14/h8,10H,3-7,17H2,1-2H3
InChIKeyXVMHYCKPFWXZJI-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine with MolForge

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Related Compounds

1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
CID 117422932
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422892
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
6-[1-(1-aminoethyl)cyclopropyl]-4-chloro-2-methoxy-3-methylphenol
CID 117392662
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
6-[1-(1-aminoethyl)cyclopropyl]-2-chloro-3,4-dimethylphenol
CID 117352069
1-[1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117456224
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
5-[1-(1-aminoethyl)cyclopropyl]-2-methoxy-3,4-dimethylphenol
CID 117343267

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine (CID 117452423) is 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine is Cc1c(C2(C(C)N)CC2)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
The InChIKey is XVMHYCKPFWXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-9-11(15(4-5-15)10(2)17)8-12(16)14-13(9)18-6-3-7-19-14/h8,10H,3-7,17H2,1-2H3.
What are the key properties of 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine?
1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine has a molecular weight of 281.78 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117452423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).