4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride

C16H24ClNO2 — CID 2994240

IUPAC4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
SMILESCC1CCCN(CCCOc2ccc(C=O)cc2)C1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16;/h5-8,13-14H,2-4,9-12H2,1H3;1H
InChIKeyWJAHCHXPNFJVAJ-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.42
Rot. Bonds6

About 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride

4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride (PubChem CID 2994240) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
PubChem CID2994240
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
SMILESCC1CCCN(CCCOc2ccc(C=O)cc2)C1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16;/h5-8,13-14H,2-4,9-12H2,1H3;1H
InChIKeyWJAHCHXPNFJVAJ-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7379881
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzaldehyde
CID 172730265
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
CID 7379385
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
CID 143322433
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride?
The IUPAC name of 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride (CID 2994240) is 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride is CC1CCCN(CCCOc2ccc(C=O)cc2)C1.Cl.
What is the InChIKey of 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride?
The InChIKey is WJAHCHXPNFJVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16;/h5-8,13-14H,2-4,9-12H2,1H3;1H.
What are the key properties of 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride?
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride is sourced from PubChem (CID 2994240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).