(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde

C15H19NO2 — CID 99981891

IUPAC(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde
SMILESCC(C)C(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C
InChIInChI=1S/C15H19NO2/c1-10(2)15(18)16-11(3)8-12(9-17)13-6-4-5-7-14(13)16/h4-7,9-12H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyITIXEQRDDZXHDL-NWDGAFQWSA-N
MW245.32 g/mol
LogP2.75
Rot. Bonds2

About (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde

(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde (PubChem CID 99981891) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde
PubChem CID99981891
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde
SMILESCC(C)C(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C
InChIInChI=1S/C15H19NO2/c1-10(2)15(18)16-11(3)8-12(9-17)13-6-4-5-7-14(13)16/h4-7,9-12H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyITIXEQRDDZXHDL-NWDGAFQWSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde?
The IUPAC name of (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde (CID 99981891) is (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde.
What is the SMILES notation for (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde?
The canonical SMILES for (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde is CC(C)C(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C.
What is the InChIKey of (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde?
The InChIKey is ITIXEQRDDZXHDL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)15(18)16-11(3)8-12(9-17)13-6-4-5-7-14(13)16/h4-7,9-12H,8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde?
(2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-4-carbaldehyde is sourced from PubChem (CID 99981891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).