1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine

C14H19ClN2O2 — CID 117454647

IUPAC1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
SMILESCc1cc2c(c(Cl)c1CN1CCNCC1)OCCO2
InChIInChI=1S/C14H19ClN2O2/c1-10-8-12-14(19-7-6-18-12)13(15)11(10)9-17-4-2-16-3-5-17/h8,16H,2-7,9H2,1H3
InChIKeyNILFXGOYYHQLKZ-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.82
Rot. Bonds2

About 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine

1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine (PubChem CID 117454647) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
PubChem CID117454647
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
SMILESCc1cc2c(c(Cl)c1CN1CCNCC1)OCCO2
InChIInChI=1S/C14H19ClN2O2/c1-10-8-12-14(19-7-6-18-12)13(15)11(10)9-17-4-2-16-3-5-17/h8,16H,2-7,9H2,1H3
InChIKeyNILFXGOYYHQLKZ-UHFFFAOYSA-N
XLogP1.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
7,8-dimethyl-9-(piperazin-1-ylmethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
CID 23557921
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine
CID 117454644
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
CID 117495717

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine?
The IUPAC name of 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine (CID 117454647) is 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine.
What is the SMILES notation for 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine?
The canonical SMILES for 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine is Cc1cc2c(c(Cl)c1CN1CCNCC1)OCCO2.
What is the InChIKey of 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine?
The InChIKey is NILFXGOYYHQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-8-12-14(19-7-6-18-12)13(15)11(10)9-17-4-2-16-3-5-17/h8,16H,2-7,9H2,1H3.
What are the key properties of 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine?
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine has a molecular weight of 282.77 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine is sourced from PubChem (CID 117454647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).