2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde

C16H23NO2 — CID 7379356

IUPAC2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
SMILESC[C@H]1CCCN(CCCOc2ccccc2C=O)C1
InChIInChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/t14-/m0/s1
InChIKeyNFZNCLYYQZNOCZ-AWEZNQCLSA-N
MW261.37 g/mol
LogP3.00
Rot. Bonds6

About 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde

2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde (PubChem CID 7379356) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde.

Molecular Properties

Compound Name2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
PubChem CID7379356
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
SMILESC[C@H]1CCCN(CCCOc2ccccc2C=O)C1
InChIInChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/t14-/m0/s1
InChIKeyNFZNCLYYQZNOCZ-AWEZNQCLSA-N
XLogP3.00
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 ≤ 53.00
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

(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993790
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2182375
3-ethoxy-4-[4-[(3R)-3-methylpiperidin-1-yl]butoxy]benzaldehyde
CID 7379385
[[2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methylideneamino]urea
CID 168533022
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394124
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde?
The IUPAC name of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde (CID 7379356) is 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde.
What is the SMILES notation for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde?
The canonical SMILES for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde is C[C@H]1CCCN(CCCOc2ccccc2C=O)C1.
What is the InChIKey of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde?
The InChIKey is NFZNCLYYQZNOCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14-6-4-9-17(12-14)10-5-11-19-16-8-3-2-7-15(16)13-18/h2-3,7-8,13-14H,4-6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde?
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde has a molecular weight of 261.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde is sourced from PubChem (CID 7379356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).