6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C14H16ClN3O2 — CID 82995174

IUPAC6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nn(C)cc1CNc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H16ClN3O2/c1-9-10(8-18(2)17-9)7-16-12-6-14-13(5-11(12)15)19-3-4-20-14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyNYEZGINSIHALTA-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.77
Rot. Bonds3

About 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 82995174) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID82995174
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nn(C)cc1CNc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H16ClN3O2/c1-9-10(8-18(2)17-9)7-16-12-6-14-13(5-11(12)15)19-3-4-20-14/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyNYEZGINSIHALTA-UHFFFAOYSA-N
XLogP2.77
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 82995174) is 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1nn(C)cc1CNc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is NYEZGINSIHALTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9-10(8-18(2)17-9)7-16-12-6-14-13(5-11(12)15)19-3-4-20-14/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 293.75 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 82995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).