2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine

C19H23NO2 — CID 97139052

IUPAC2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1cccc(C[C@@H]2COc3ccccc3C2)c1
InChIInChI=1S/C19H23NO2/c1-20-9-10-21-18-7-4-5-15(13-18)11-16-12-17-6-2-3-8-19(17)22-14-16/h2-8,13,16,20H,9-12,14H2,1H3/t16-/m0/s1
InChIKeyKPQFAGRGYWJAJG-INIZCTEOSA-N
MW297.40 g/mol
LogP3.08
Rot. Bonds6

About 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine

2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine (PubChem CID 97139052) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine
PubChem CID97139052
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1cccc(C[C@@H]2COc3ccccc3C2)c1
InChIInChI=1S/C19H23NO2/c1-20-9-10-21-18-7-4-5-15(13-18)11-16-12-17-6-2-3-8-19(17)22-14-16/h2-8,13,16,20H,9-12,14H2,1H3/t16-/m0/s1
InChIKeyKPQFAGRGYWJAJG-INIZCTEOSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dihydro-2H-chromen-3-amine
CID 45221693
3-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridine
CID 72893239
2-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxypyridine
CID 97130017
ethane;N-methyl-2-(3-propylphenoxy)ethanamine
CID 142327682
3-amino-1-[3-(3,4-dihydro-2H-chromen-3-ylmethoxy)phenyl]propan-1-ol
CID 123956343
N-[[3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenyl]methyl]propanamide
CID 97124314
4-benzyl-1-(3,4-dihydro-2H-chromen-3-ylmethyl)piperidine;hydrochloride
CID 11152526
1-[3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl]piperazine
CID 72877838
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
N-methyl-3-[[3-[3-(methylamino)propoxy]-6H-benzo[c]chromen-8-yl]oxy]propan-1-amine
CID 91401843
3-[2-(methylamino)ethoxy]phenol
CID 83619980
2-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine
CID 97285664

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine?
The IUPAC name of 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine (CID 97139052) is 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine?
The canonical SMILES for 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine is CNCCOc1cccc(C[C@@H]2COc3ccccc3C2)c1.
What is the InChIKey of 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine?
The InChIKey is KPQFAGRGYWJAJG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO2/c1-20-9-10-21-18-7-4-5-15(13-18)11-16-12-17-6-2-3-8-19(17)22-14-16/h2-8,13,16,20H,9-12,14H2,1H3/t16-/m0/s1.
What are the key properties of 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine?
2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 97139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).