1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine

C14H18ClNO2 — CID 117422932

IUPAC1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
SMILESCc1c(C2(N)CCC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H18ClNO2/c1-9-10(14(16)4-2-5-14)8-11(15)13-12(9)17-6-3-7-18-13/h8H,2-7,16H2,1H3
InChIKeyJCEDFJMUOMPDMV-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.15
Rot. Bonds1

About 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine

1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine (PubChem CID 117422932) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
PubChem CID117422932
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
SMILESCc1c(C2(N)CCC2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H18ClNO2/c1-9-10(14(16)4-2-5-14)8-11(15)13-12(9)17-6-3-7-18-13/h8H,2-7,16H2,1H3
InChIKeyJCEDFJMUOMPDMV-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422892
1-[1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117452423
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-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 84799992
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
CID 117427376
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84799985
1-(5-chloro-2,4-dimethylphenyl)cyclopentan-1-amine
CID 84789566
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(5-chloro-2,4-dimethylphenyl)cyclohexan-1-amine
CID 84799014

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine?
The IUPAC name of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine (CID 117422932) is 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine is Cc1c(C2(N)CCC2)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine?
The InChIKey is JCEDFJMUOMPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-10(14(16)4-2-5-14)8-11(15)13-12(9)17-6-3-7-18-13/h8H,2-7,16H2,1H3.
What are the key properties of 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine?
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine has a molecular weight of 267.76 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine is sourced from PubChem (CID 117422932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).