N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C15H18ClN3O2 — CID 56814896

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2cc(Cl)c3c(c2)OCCO3)cn1
InChIInChI=1S/C15H18ClN3O2/c1-19-10-11(9-18-19)2-3-17-8-12-6-13(16)15-14(7-12)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3
InChIKeyPEUNIKKYJDZZOP-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.18
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 56814896) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID56814896
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2cc(Cl)c3c(c2)OCCO3)cn1
InChIInChI=1S/C15H18ClN3O2/c1-19-10-11(9-18-19)2-3-17-8-12-6-13(16)15-14(7-12)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3
InChIKeyPEUNIKKYJDZZOP-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 56814896) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2cc(Cl)c3c(c2)OCCO3)cn1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is PEUNIKKYJDZZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-19-10-11(9-18-19)2-3-17-8-12-6-13(16)15-14(7-12)20-4-5-21-15/h6-7,9-10,17H,2-5,8H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 307.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 56814896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).