N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine

C14H21NO3S — CID 129384674

IUPACN-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
SMILESCCN(C)C[C@@H]1CCc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C14H21NO3S/c1-4-15(2)10-12-7-5-11-6-8-13(19(3,16)17)9-14(11)18-12/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1
InChIKeyDMEIURQIMNPMOQ-LBPRGKRZSA-N
MW283.39 g/mol
LogP1.74
Rot. Bonds4

About N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine

N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine (PubChem CID 129384674) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
PubChem CID129384674
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
SMILESCCN(C)C[C@@H]1CCc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C14H21NO3S/c1-4-15(2)10-12-7-5-11-6-8-13(19(3,16)17)9-14(11)18-12/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1
InChIKeyDMEIURQIMNPMOQ-LBPRGKRZSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine?
The IUPAC name of N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine (CID 129384674) is N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine?
The canonical SMILES for N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine is CCN(C)C[C@@H]1CCc2ccc(S(C)(=O)=O)cc2O1.
What is the InChIKey of N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine?
The InChIKey is DMEIURQIMNPMOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-15(2)10-12-7-5-11-6-8-13(19(3,16)17)9-14(11)18-12/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine?
N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine has a molecular weight of 283.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine is sourced from PubChem (CID 129384674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).