3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol

C13H18ClNO — CID 102960125

IUPAC3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCN(Cc2cccc(O)c2)CC1Cl
InChIInChI=1S/C13H18ClNO/c1-10-5-6-15(9-13(10)14)8-11-3-2-4-12(16)7-11/h2-4,7,10,13,16H,5-6,8-9H2,1H3
InChIKeyMDWVFWODAUHQPM-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.84
Rot. Bonds2

About 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol

3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol (PubChem CID 102960125) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
PubChem CID102960125
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
SMILESCC1CCN(Cc2cccc(O)c2)CC1Cl
InChIInChI=1S/C13H18ClNO/c1-10-5-6-15(9-13(10)14)8-11-3-2-4-12(16)7-11/h2-4,7,10,13,16H,5-6,8-9H2,1H3
InChIKeyMDWVFWODAUHQPM-UHFFFAOYSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenol
CID 82980094
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
3-[[3-methyl-4-(propylamino)piperidin-1-yl]methyl]phenol
CID 114499438
3-chloro-4-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 102960231
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
CID 102960013
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
3-chloro-1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidine
CID 102959994
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol (CID 102960125) is 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol is CC1CCN(Cc2cccc(O)c2)CC1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol?
The InChIKey is MDWVFWODAUHQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-5-6-15(9-13(10)14)8-11-3-2-4-12(16)7-11/h2-4,7,10,13,16H,5-6,8-9H2,1H3.
What are the key properties of 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol?
3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol has a molecular weight of 239.75 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 102960125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).