1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

C17H17ClFNO3 — CID 60615872

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCOc1cc(CNCc2ccc(F)c(Cl)c2)cc2c1OCCO2
InChIInChI=1S/C17H17ClFNO3/c1-21-15-7-12(8-16-17(15)23-5-4-22-16)10-20-9-11-2-3-14(19)13(18)6-11/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyMDKTTWZJUCHTGP-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.55
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine

1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (PubChem CID 60615872) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
PubChem CID60615872
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
SMILESCOc1cc(CNCc2ccc(F)c(Cl)c2)cc2c1OCCO2
InChIInChI=1S/C17H17ClFNO3/c1-21-15-7-12(8-16-17(15)23-5-4-22-16)10-20-9-11-2-3-14(19)13(18)6-11/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyMDKTTWZJUCHTGP-UHFFFAOYSA-N
XLogP3.55
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415510
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
CID 47627014
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 41117256
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
CID 115635519

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine (CID 60615872) is 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is COc1cc(CNCc2ccc(F)c(Cl)c2)cc2c1OCCO2.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
The InChIKey is MDKTTWZJUCHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-21-15-7-12(8-16-17(15)23-5-4-22-16)10-20-9-11-2-3-14(19)13(18)6-11/h2-3,6-8,20H,4-5,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine has a molecular weight of 337.78 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine is sourced from PubChem (CID 60615872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).