1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine

C14H18ClNO2 — CID 117422934

IUPAC1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
SMILESCCc1c2c(cc(Cl)c1C1(N)CCC1)OCCO2
InChIInChI=1S/C14H18ClNO2/c1-2-9-12(14(16)4-3-5-14)10(15)8-11-13(9)18-7-6-17-11/h8H,2-7,16H2,1H3
InChIKeyBBILCJDKZCBIMR-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.01
Rot. Bonds2

About 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine (PubChem CID 117422934) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
PubChem CID117422934
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
SMILESCCc1c2c(cc(Cl)c1C1(N)CCC1)OCCO2
InChIInChI=1S/C14H18ClNO2/c1-2-9-12(14(16)4-3-5-14)10(15)8-11-13(9)18-7-6-17-11/h8H,2-7,16H2,1H3
InChIKeyBBILCJDKZCBIMR-UHFFFAOYSA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
1-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84815902
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 117452300
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
2-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423009
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine?
The IUPAC name of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine (CID 117422934) is 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine is CCc1c2c(cc(Cl)c1C1(N)CCC1)OCCO2.
What is the InChIKey of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine?
The InChIKey is BBILCJDKZCBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-9-12(14(16)4-3-5-14)10(15)8-11-13(9)18-7-6-17-11/h8H,2-7,16H2,1H3.
What are the key properties of 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine?
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine has a molecular weight of 267.76 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine is sourced from PubChem (CID 117422934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).