2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

C13H17NO2 — CID 134963335

IUPAC2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
SMILESCN(C)c1ccc2c(c1)OCC[C@H]2CC=O
InChIInChI=1S/C13H17NO2/c1-14(2)11-3-4-12-10(5-7-15)6-8-16-13(12)9-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyKEFBUTHMPYHSFV-SNVBAGLBSA-N
MW219.28 g/mol
LogP2.21
Rot. Bonds3

About 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (PubChem CID 134963335) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
PubChem CID134963335
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
SMILESCN(C)c1ccc2c(c1)OCC[C@H]2CC=O
InChIInChI=1S/C13H17NO2/c1-14(2)11-3-4-12-10(5-7-15)6-8-16-13(12)9-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyKEFBUTHMPYHSFV-SNVBAGLBSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (CID 134963335) is 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is CN(C)c1ccc2c(c1)OCC[C@H]2CC=O.
What is the InChIKey of 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The InChIKey is KEFBUTHMPYHSFV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14(2)11-3-4-12-10(5-7-15)6-8-16-13(12)9-11/h3-4,7,9-10H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde has a molecular weight of 219.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is sourced from PubChem (CID 134963335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).