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

C15H18ClN3O2 — CID 103880772

IUPAC6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCCCn1cc(CNc2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C15H18ClN3O2/c1-2-3-19-10-11(9-18-19)8-17-13-7-15-14(6-12(13)16)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3
InChIKeyHPQKJQIJBHNWFY-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.33
Rot. Bonds5

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

6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 103880772) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID103880772
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCCCn1cc(CNc2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C15H18ClN3O2/c1-2-3-19-10-11(9-18-19)8-17-13-7-15-14(6-12(13)16)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3
InChIKeyHPQKJQIJBHNWFY-UHFFFAOYSA-N
XLogP3.33
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.33
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-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 103880772) is 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CCCn1cc(CNc2cc3c(cc2Cl)OCCO3)cn1.
What is the InChIKey of 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is HPQKJQIJBHNWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-3-19-10-11(9-18-19)8-17-13-7-15-14(6-12(13)16)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3.
What are the key properties of 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 307.78 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 103880772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).