5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine

C20H26ClNO2 — CID 58374530

IUPAC5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine
SMILESCC[C@@H](Cc1cnc(C)c(C(OC)OC)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H26ClNO2/c1-6-16(17-7-8-19(21)13(2)9-17)10-15-11-18(14(3)22-12-15)20(23-4)24-5/h7-9,11-12,16,20H,6,10H2,1-5H3/t16-/m0/s1
InChIKeyUFLFVXWRIOQQCH-INIZCTEOSA-N
MW347.89 g/mol
LogP5.38
Rot. Bonds7

About 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine

5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine (PubChem CID 58374530) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine.

Molecular Properties

Compound Name5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine
PubChem CID58374530
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine
SMILESCC[C@@H](Cc1cnc(C)c(C(OC)OC)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H26ClNO2/c1-6-16(17-7-8-19(21)13(2)9-17)10-15-11-18(14(3)22-12-15)20(23-4)24-5/h7-9,11-12,16,20H,6,10H2,1-5H3/t16-/m0/s1
InChIKeyUFLFVXWRIOQQCH-INIZCTEOSA-N
XLogP5.38
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-(dimethoxymethyl)pyridin-2-amine
CID 67345901
2-[2-(4-chloro-3-methylphenyl)butyl]propane-1,3-diamine
CID 83937341
1-chloro-4-(diethoxymethyl)-2-methylbenzene
CID 146004660
1-(4-chloro-3-methylphenyl)-2-(5-ethyl-2-pyridinyl)ethanol
CID 115822400
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
1-[[2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 58374519
3-(4-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propan-1-amine
CID 83974093
2-methyl-4-pentan-3-yl-1-propan-2-yloxybenzene
CID 134400936
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374494

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine?
The IUPAC name of 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine (CID 58374530) is 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine.
What is the SMILES notation for 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine?
The canonical SMILES for 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine is CC[C@@H](Cc1cnc(C)c(C(OC)OC)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine?
The InChIKey is UFLFVXWRIOQQCH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-6-16(17-7-8-19(21)13(2)9-17)10-15-11-18(14(3)22-12-15)20(23-4)24-5/h7-9,11-12,16,20H,6,10H2,1-5H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine?
5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine has a molecular weight of 347.89 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-3-(dimethoxymethyl)-2-methylpyridine is sourced from PubChem (CID 58374530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).