3-(oxan-4-ylmethylamino)benzaldehyde

C13H17NO2 — CID 139402350

IUPAC3-(oxan-4-ylmethylamino)benzaldehyde
SMILESO=Cc1cccc(NCC2CCOCC2)c1
InChIInChI=1S/C13H17NO2/c15-10-12-2-1-3-13(8-12)14-9-11-4-6-16-7-5-11/h1-3,8,10-11,14H,4-7,9H2
InChIKeyJHLLUIWPXYRGOV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.34
Rot. Bonds4

About 3-(oxan-4-ylmethylamino)benzaldehyde

3-(oxan-4-ylmethylamino)benzaldehyde (PubChem CID 139402350) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylamino)benzaldehyde.

Molecular Properties

Compound Name3-(oxan-4-ylmethylamino)benzaldehyde
PubChem CID139402350
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(oxan-4-ylmethylamino)benzaldehyde
SMILESO=Cc1cccc(NCC2CCOCC2)c1
InChIInChI=1S/C13H17NO2/c15-10-12-2-1-3-13(8-12)14-9-11-4-6-16-7-5-11/h1-3,8,10-11,14H,4-7,9H2
InChIKeyJHLLUIWPXYRGOV-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(oxan-4-ylmethyl)benzaldehyde
CID 105456277
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
3-(2-fluoroethylamino)benzaldehyde
CID 84652613
3-(methoxymethyl)-N-(oxolan-3-ylmethyl)aniline
CID 43672256
N-[3-(oxolan-3-ylmethylamino)phenyl]methanesulfonamide
CID 43208091
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138
3-(2-methoxyethylamino)benzaldehyde
CID 88893508
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
CID 63725269
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
CID 62386703

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethylamino)benzaldehyde?
The IUPAC name of 3-(oxan-4-ylmethylamino)benzaldehyde (CID 139402350) is 3-(oxan-4-ylmethylamino)benzaldehyde.
What is the SMILES notation for 3-(oxan-4-ylmethylamino)benzaldehyde?
The canonical SMILES for 3-(oxan-4-ylmethylamino)benzaldehyde is O=Cc1cccc(NCC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylmethylamino)benzaldehyde?
The InChIKey is JHLLUIWPXYRGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-10-12-2-1-3-13(8-12)14-9-11-4-6-16-7-5-11/h1-3,8,10-11,14H,4-7,9H2.
What are the key properties of 3-(oxan-4-ylmethylamino)benzaldehyde?
3-(oxan-4-ylmethylamino)benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylamino)benzaldehyde is sourced from PubChem (CID 139402350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).