3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride

C20H27ClN2O — CID 6603597

IUPAC3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride
SMILESCCCOc1cccc(CN2CCCCC2c2cccnc2)c1.Cl
InChIInChI=1S/C20H26N2O.ClH/c1-2-13-23-19-9-5-7-17(14-19)16-22-12-4-3-10-20(22)18-8-6-11-21-15-18;/h5-9,11,14-15,20H,2-4,10,12-13,16H2,1H3;1H
InChIKeyKTOFJTQQBXIGJK-UHFFFAOYSA-N
MW346.90 g/mol
LogP5.02
Rot. Bonds6

About 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride

3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride (PubChem CID 6603597) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride
PubChem CID6603597
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride
SMILESCCCOc1cccc(CN2CCCCC2c2cccnc2)c1.Cl
InChIInChI=1S/C20H26N2O.ClH/c1-2-13-23-19-9-5-7-17(14-19)16-22-12-4-3-10-20(22)18-8-6-11-21-15-18;/h5-9,11,14-15,20H,2-4,10,12-13,16H2,1H3;1H
InChIKeyKTOFJTQQBXIGJK-UHFFFAOYSA-N
XLogP5.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Aqw-051
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CID 6539772
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CID 6539773
3-{[(1Z)-5-ethoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
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4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(5-Methoxy-1H-inden-2-yl)pyridine
CID 6540048
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
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CID 6540057

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride?
The IUPAC name of 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride (CID 6603597) is 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride.
What is the SMILES notation for 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride?
The canonical SMILES for 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride is CCCOc1cccc(CN2CCCCC2c2cccnc2)c1.Cl.
What is the InChIKey of 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride?
The InChIKey is KTOFJTQQBXIGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.ClH/c1-2-13-23-19-9-5-7-17(14-19)16-22-12-4-3-10-20(22)18-8-6-11-21-15-18;/h5-9,11,14-15,20H,2-4,10,12-13,16H2,1H3;1H.
What are the key properties of 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride?
3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]pyridine;hydrochloride is sourced from PubChem (CID 6603597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).