4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde

C14H19NO2 — CID 62122634

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCCCC1CO
InChIInChI=1S/C14H19NO2/c1-11-8-12(9-16)5-6-14(11)15-7-3-2-4-13(15)10-17/h5-6,8-9,13,17H,2-4,7,10H2,1H3
InChIKeyMDBSXBVXRZVSHX-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds3

About 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde

4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde (PubChem CID 62122634) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde
PubChem CID62122634
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCCCC1CO
InChIInChI=1S/C14H19NO2/c1-11-8-12(9-16)5-6-14(11)15-7-3-2-4-13(15)10-17/h5-6,8-9,13,17H,2-4,7,10H2,1H3
InChIKeyMDBSXBVXRZVSHX-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.16
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

5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
[1-(4-amino-2-methylphenyl)pyrrolidin-2-yl]methanol
CID 61410897
[1-[2-methyl-4-(propylaminomethyl)phenyl]piperidin-2-yl]methanol
CID 62121881
[1-[4-(ethylaminomethyl)-2-methylphenyl]pyrrolidin-2-yl]methanol
CID 62121883
3-chloro-4-(2-ethylazepan-1-yl)benzaldehyde
CID 104690433
4-(2-ethylpyrrolidin-1-yl)-3-fluorobenzaldehyde
CID 60973753
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
CID 62514460
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498
methyl 2-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]acetate
CID 62006652
[1-(2-methylquinolin-4-yl)piperidin-2-yl]methanol
CID 60716376

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde (CID 62122634) is 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1N1CCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde?
The InChIKey is MDBSXBVXRZVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-8-12(9-16)5-6-14(11)15-7-3-2-4-13(15)10-17/h5-6,8-9,13,17H,2-4,7,10H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde?
4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde has a molecular weight of 233.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 62122634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).