1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol

C14H20ClNO — CID 117017956

IUPAC1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
SMILESCc1cc(C)c(N2CC(O)CC2(C)C)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-9-5-10(2)13(12(15)6-9)16-8-11(17)7-14(16,3)4/h5-6,11,17H,7-8H2,1-4H3
InChIKeyKNNUSRDKJGKKGZ-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.31
Rot. Bonds1

About 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol

1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol (PubChem CID 117017956) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
PubChem CID117017956
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
SMILESCc1cc(C)c(N2CC(O)CC2(C)C)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-9-5-10(2)13(12(15)6-9)16-8-11(17)7-14(16,3)4/h5-6,11,17H,7-8H2,1-4H3
InChIKeyKNNUSRDKJGKKGZ-UHFFFAOYSA-N
XLogP3.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol
CID 117017933
1-(2-chloro-4,6-dimethylphenyl)-2,2-dimethylpiperidin-3-ol
CID 117019068
1-(2-chloro-4,6-dimethylphenyl)-N,2,2-trimethylpyrrolidin-3-amine
CID 117017121
1-[1-(2-chloro-4,6-dimethylphenyl)aziridin-2-yl]-N-methylmethanamine
CID 117010202
4-(2-chloro-4,6-dimethylphenyl)-1,2,6-trimethylpiperazine
CID 142350924
4-amino-1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023277
1-(2-chloro-4,6-dimethylphenyl)-3-hydroxypiperidin-2-one
CID 117014121
6,6-dimethyl-1-(2,4,6-trimethylphenyl)piperidine-3-carbonitrile
CID 117021180
1-(2-chloro-4,6-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113187924
1-(2-chloro-4,6-dimethylphenyl)-N-cycloheptyl-5-oxopyrrolidine-3-carboxamide
CID 113187915
2-[1-(2-chloro-4,6-dimethylphenyl)piperidin-3-yl]ethanol
CID 117026004
N-(4-tert-butylphenyl)-1-(2-chloro-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187945

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol (CID 117017956) is 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol is Cc1cc(C)c(N2CC(O)CC2(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol?
The InChIKey is KNNUSRDKJGKKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9-5-10(2)13(12(15)6-9)16-8-11(17)7-14(16,3)4/h5-6,11,17H,7-8H2,1-4H3.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol?
1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol has a molecular weight of 253.77 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-5,5-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 117017956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).