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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Related Compounds

6-chloro-N-[(3-propylimidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 66133355
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
4-chloro-2-fluoro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571404
2-chloro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571413
2-bromo-5-chloro-N-[(1-propylpyrazol-4-yl)methyl]pyridin-3-amine
CID 112749961
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
2-[4-[[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]triazol-1-yl]ethanol
CID 66270739
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-propylpyrazol-4-amine
CID 122166471
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064

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).