3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol

C14H20ClNO — CID 113346151

IUPAC3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
SMILESCC1CCN(Cc2c(O)cccc2Cl)CC1C
InChIInChI=1S/C14H20ClNO/c1-10-6-7-16(8-11(10)2)9-12-13(15)4-3-5-14(12)17/h3-5,10-11,17H,6-9H2,1-2H3
InChIKeyAADSSOBQWGMYGS-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.52
Rot. Bonds2

About 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol

3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol (PubChem CID 113346151) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
PubChem CID113346151
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
SMILESCC1CCN(Cc2c(O)cccc2Cl)CC1C
InChIInChI=1S/C14H20ClNO/c1-10-6-7-16(8-11(10)2)9-12-13(15)4-3-5-14(12)17/h3-5,10-11,17H,6-9H2,1-2H3
InChIKeyAADSSOBQWGMYGS-UHFFFAOYSA-N
XLogP3.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745
3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
CID 114321095
3-bromo-1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine
CID 102960502
3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974860
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371901
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
1-[(2,3-dichlorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79879944
[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069136
3-chloro-1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidine
CID 102959994
3-chloro-2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenol
CID 83224793

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol (CID 113346151) is 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol is CC1CCN(Cc2c(O)cccc2Cl)CC1C.
What is the InChIKey of 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol?
The InChIKey is AADSSOBQWGMYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-6-7-16(8-11(10)2)9-12-13(15)4-3-5-14(12)17/h3-5,10-11,17H,6-9H2,1-2H3.
What are the key properties of 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol?
3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol has a molecular weight of 253.77 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 113346151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).