1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine

C16H16ClNO2 — CID 66160295

IUPAC1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16ClNO2/c1-18-10-12-8-13(17)3-4-14(12)11-2-5-15-16(9-11)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyOPSYPBBAJNFMGX-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.50
Rot. Bonds3

About 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine

1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine (PubChem CID 66160295) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
PubChem CID66160295
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16ClNO2/c1-18-10-12-8-13(17)3-4-14(12)11-2-5-15-16(9-11)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyOPSYPBBAJNFMGX-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
CID 81274653
1-[5-chloro-2-(4-cyclobutylphenyl)phenyl]-N-methylmethanamine
CID 116506610
1-[5-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]-N-methylmethanamine
CID 66159705
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylaminomethyl)-1H-pyridin-2-one
CID 82517574
1-[5-chloro-2-(3-propylphenyl)phenyl]-N-methylmethanamine
CID 116545376
1-[5-chloro-2-(2,4,5-trifluorophenyl)phenyl]-N-methylmethanamine
CID 115503182
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(hydroxymethyl)phenol
CID 174573301
1-[3-(2,3-dihydro-1-benzofuran-5-yl)-4-fluorophenyl]-N-methylmethanamine
CID 54910696
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
1-[5-chloro-2-(2-methylpyrazol-3-yl)phenyl]-N-methylmethanamine
CID 66160906
4-chloro-2-(methylaminomethyl)aniline
CID 21064005
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine (CID 66160295) is 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine?
The InChIKey is OPSYPBBAJNFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-18-10-12-8-13(17)3-4-14(12)11-2-5-15-16(9-11)20-7-6-19-15/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine?
1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine has a molecular weight of 289.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 66160295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).