4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde

C16H23NO2 — CID 174614064

IUPAC4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde
SMILESCC(C)CCN1C(Cc2ccccc2)COC1C=O
InChIInChI=1S/C16H23NO2/c1-13(2)8-9-17-15(12-19-16(17)11-18)10-14-6-4-3-5-7-14/h3-7,11,13,15-16H,8-10,12H2,1-2H3
InChIKeyFNKGHNPAFMEIRH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.50
Rot. Bonds6

About 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde

4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174614064) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174614064
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde
SMILESCC(C)CCN1C(Cc2ccccc2)COC1C=O
InChIInChI=1S/C16H23NO2/c1-13(2)8-9-17-15(12-19-16(17)11-18)10-14-6-4-3-5-7-14/h3-7,11,13,15-16H,8-10,12H2,1-2H3
InChIKeyFNKGHNPAFMEIRH-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-ol
CID 170024227
(4R)-4-benzyl-3-[(2R)-2-cyclopentyl-2-phenylpropanoyl]-1,3-oxazolidine-2-carbaldehyde
CID 174587136
(4S)-4-benzyl-3-[(E)-5,5,5-trifluoropent-2-enoyl]-1,3-oxazolidine-2-carbaldehyde
CID 174484763
(2R)-2-benzyl-1-methylaziridine
CID 87174257
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde
CID 174705459
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
5-(difluoromethoxymethyl)-2-methyl-4-(2-phenylethyl)morpholine-3-carbaldehyde
CID 174784337
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde (CID 174614064) is 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde is CC(C)CCN1C(Cc2ccccc2)COC1C=O.
What is the InChIKey of 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is FNKGHNPAFMEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(2)8-9-17-15(12-19-16(17)11-18)10-14-6-4-3-5-7-14/h3-7,11,13,15-16H,8-10,12H2,1-2H3.
What are the key properties of 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde?
4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 261.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-methylbutyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174614064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).