3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine

C16H18ClNO — CID 118359626

IUPAC3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine
SMILESCC(C)Oc1ncc([C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-11(2)19-16-15(17)9-14(10-18-16)12(3)13-7-5-4-6-8-13/h4-12H,1-3H3/t12-/m0/s1
InChIKeyKKKXMDHXKBWPJP-LBPRGKRZSA-N
MW275.78 g/mol
LogP4.67
Rot. Bonds4

About 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine

3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine (PubChem CID 118359626) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine.

Molecular Properties

Compound Name3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine
PubChem CID118359626
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine
SMILESCC(C)Oc1ncc([C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-11(2)19-16-15(17)9-14(10-18-16)12(3)13-7-5-4-6-8-13/h4-12H,1-3H3/t12-/m0/s1
InChIKeyKKKXMDHXKBWPJP-LBPRGKRZSA-N
XLogP4.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-propan-2-yl-2-propan-2-yloxypyridine;ethane
CID 145226127
3-chloro-5-ethyl-2-propan-2-yloxypyridine
CID 90064685
3-chloro-5-[(1R)-2-methyl-1-phenylpropyl]-2-propan-2-yloxypyridine;3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine;1-isocyano-4-[(1R)-1-phenylethyl]benzene;2-[(1S)-1-phenylethyl]pyridine;2-[(1R)-1-phenylethyl]pyridine;1-[(1S)-1-phenylethyl]-4-(trifluoromethoxy)benzene;1-[(1R)-1-phenylethyl]-4-(trifluoromethoxy)benzene;propane
CID 160782764
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
3,5-dichloro-4-(1-phenylethyl)pyridine
CID 171475417
3-chloro-5-[(1R)-2-methyl-1-phenylpropyl]-2-propan-2-yloxypyridine;3-chloro-5-(2-methylpropyl)-2-propan-2-yloxypyridine;3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine;(2,2-dimethyl-1-phenylpropyl)benzene;1-fluoro-2-[(1S)-2-methyl-1-phenylpropyl]benzene;1-fluoro-2-[(1R)-2-methyl-1-phenylpropyl]benzene;2-[(1S)-1-phenylethyl]pyridine;2-[(1R)-1-phenylethyl]pyridine;1-[(1S)-1-phenylethyl]-4-(trifluoromethoxy)benzene;1-[(1R)-1-phenylethyl]-4-(trifluoromethoxy)benzene
CID 161038739
ethane;1-phenylethylbenzene
CID 164998811
1-phenylethylbenzene;stibane
CID 174965918
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
5-chloro-N-(5-phenyl-2-pyridinyl)-6-propan-2-yloxypyridine-3-carboxamide
CID 55951557
cumene;ethane;1-phenylethylbenzene
CID 158118082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine?
The IUPAC name of 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine (CID 118359626) is 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine.
What is the SMILES notation for 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine?
The canonical SMILES for 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine is CC(C)Oc1ncc([C@@H](C)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine?
The InChIKey is KKKXMDHXKBWPJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11(2)19-16-15(17)9-14(10-18-16)12(3)13-7-5-4-6-8-13/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine?
3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine has a molecular weight of 275.78 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(1S)-1-phenylethyl]-2-propan-2-yloxypyridine is sourced from PubChem (CID 118359626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).