7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C16H16ClNO3 — CID 65124921

IUPAC7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1COCc1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C16H16ClNO3/c17-13-3-1-11(2-4-13)9-19-10-12-7-15-16(8-14(12)18)21-6-5-20-15/h1-4,7-8H,5-6,9-10,18H2
InChIKeyRJWRQPZTGSXAKL-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.41
Rot. Bonds4

About 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 65124921) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID65124921
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1COCc1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C16H16ClNO3/c17-13-3-1-11(2-4-13)9-19-10-12-7-15-16(8-14(12)18)21-6-5-20-15/h1-4,7-8H,5-6,9-10,18H2
InChIKeyRJWRQPZTGSXAKL-UHFFFAOYSA-N
XLogP3.41
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 65124921) is 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1COCc1ccc(Cl)cc1)OCCO2.
What is the InChIKey of 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is RJWRQPZTGSXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-13-3-1-11(2-4-13)9-19-10-12-7-15-16(8-14(12)18)21-6-5-20-15/h1-4,7-8H,5-6,9-10,18H2.
What are the key properties of 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 305.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 65124921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).