[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine

C17H24ClNO2 — CID 117494450

IUPAC[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine
SMILESCC(C)c1c2c(cc(Cl)c1C1(CN)CCC1)OCCCO2
InChIInChI=1S/C17H24ClNO2/c1-11(2)14-15(17(10-19)5-3-6-17)12(18)9-13-16(14)21-8-4-7-20-13/h9,11H,3-8,10,19H2,1-2H3
InChIKeyCWAXSDCPHMZJLB-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.01
Rot. Bonds3

About [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine

[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine (PubChem CID 117494450) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine
PubChem CID117494450
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine
SMILESCC(C)c1c2c(cc(Cl)c1C1(CN)CCC1)OCCCO2
InChIInChI=1S/C17H24ClNO2/c1-11(2)14-15(17(10-19)5-3-6-17)12(18)9-13-16(14)21-8-4-7-20-13/h9,11H,3-8,10,19H2,1-2H3
InChIKeyCWAXSDCPHMZJLB-UHFFFAOYSA-N
XLogP4.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutyl]methanamine
CID 117476581
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
1-(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389985
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977

Frequently Asked Questions

What is the IUPAC name of [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine (CID 117494450) is [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine is CC(C)c1c2c(cc(Cl)c1C1(CN)CCC1)OCCCO2.
What is the InChIKey of [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine?
The InChIKey is CWAXSDCPHMZJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-11(2)14-15(17(10-19)5-3-6-17)12(18)9-13-16(14)21-8-4-7-20-13/h9,11H,3-8,10,19H2,1-2H3.
What are the key properties of [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine?
[1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine has a molecular weight of 309.84 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117494450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).