2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol

C16H18ClNO2 — CID 79450406

IUPAC2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1ccncc1Cl
InChIInChI=1S/C16H18ClNO2/c1-12-4-2-3-5-14(12)16(10-19,11-20)8-13-6-7-18-9-15(13)17/h2-7,9,19-20H,8,10-11H2,1H3
InChIKeyQZDNXSIAUOGUHW-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.51
Rot. Bonds5

About 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol

2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol (PubChem CID 79450406) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
PubChem CID79450406
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
SMILESCc1ccccc1C(CO)(CO)Cc1ccncc1Cl
InChIInChI=1S/C16H18ClNO2/c1-12-4-2-3-5-14(12)16(10-19,11-20)8-13-6-7-18-9-15(13)17/h2-7,9,19-20H,8,10-11H2,1H3
InChIKeyQZDNXSIAUOGUHW-UHFFFAOYSA-N
XLogP2.51
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-[(2-chlorophenyl)methyl]propane-1,3-diol
CID 79447250
2-(2-chlorophenyl)-2-[(5-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 105376102
1-(3-chloro-4-pyridinyl)-2-(3-fluorophenyl)butan-2-ol
CID 114872585
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
2-(2-ethylsulfanylethyl)-2-(2-methylphenyl)propane-1,3-diol
CID 113474734
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833502
1-(2-chloro-3-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655327
2-benzyl-1-(3-chloro-4-pyridinyl)butan-2-amine
CID 79014062
4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
CID 79448298
4-[1-(3-chloro-4-pyridinyl)-2-hydroxypropan-2-yl]phenol
CID 83075337

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol (CID 79450406) is 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol is Cc1ccccc1C(CO)(CO)Cc1ccncc1Cl.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
The InChIKey is QZDNXSIAUOGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12-4-2-3-5-14(12)16(10-19,11-20)8-13-6-7-18-9-15(13)17/h2-7,9,19-20H,8,10-11H2,1H3.
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol?
2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol has a molecular weight of 291.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl]-2-(2-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79450406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).