1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine

C27H30FNO2 — CID 138715124

IUPAC1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1cc(CN(C)CC2CC(c3cc(C)cc(C)c3)c3ccccc3O2)ccc1F
InChIInChI=1S/C27H30FNO2/c1-18-11-19(2)13-21(12-18)24-15-22(31-26-8-6-5-7-23(24)26)17-29(3)16-20-9-10-25(28)27(14-20)30-4/h5-14,22,24H,15-17H2,1-4H3
InChIKeyWXDXJHUWBHOPGI-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.87
Rot. Bonds6

About 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine

1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine (PubChem CID 138715124) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine
PubChem CID138715124
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine
SMILESCOc1cc(CN(C)CC2CC(c3cc(C)cc(C)c3)c3ccccc3O2)ccc1F
InChIInChI=1S/C27H30FNO2/c1-18-11-19(2)13-21(12-18)24-15-22(31-26-8-6-5-7-23(24)26)17-29(3)16-20-9-10-25(28)27(14-20)30-4/h5-14,22,24H,15-17H2,1-4H3
InChIKeyWXDXJHUWBHOPGI-UHFFFAOYSA-N
XLogP5.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine (CID 138715124) is 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine is COc1cc(CN(C)CC2CC(c3cc(C)cc(C)c3)c3ccccc3O2)ccc1F.
What is the InChIKey of 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine?
The InChIKey is WXDXJHUWBHOPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-18-11-19(2)13-21(12-18)24-15-22(31-26-8-6-5-7-23(24)26)17-29(3)16-20-9-10-25(28)27(14-20)30-4/h5-14,22,24H,15-17H2,1-4H3.
What are the key properties of 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine?
1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine has a molecular weight of 419.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-2-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 138715124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).