5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde

C12H15NO2 — CID 153327457

IUPAC5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde
SMILESCOc1ccc(CN2CCC2)cc1C=O
InChIInChI=1S/C12H15NO2/c1-15-12-4-3-10(7-11(12)9-14)8-13-5-2-6-13/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyNYSLQCLDZRAZKV-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.71
Rot. Bonds4

About 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde

5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde (PubChem CID 153327457) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde
PubChem CID153327457
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde
SMILESCOc1ccc(CN2CCC2)cc1C=O
InChIInChI=1S/C12H15NO2/c1-15-12-4-3-10(7-11(12)9-14)8-13-5-2-6-13/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyNYSLQCLDZRAZKV-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.71
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

[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)benzaldehyde
CID 87315670
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-en-1-amine
CID 84745947
3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
CID 56722412

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde?
The IUPAC name of 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde (CID 153327457) is 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde?
The canonical SMILES for 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde is COc1ccc(CN2CCC2)cc1C=O.
What is the InChIKey of 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde?
The InChIKey is NYSLQCLDZRAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12-4-3-10(7-11(12)9-14)8-13-5-2-6-13/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde?
5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylmethyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 153327457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).