3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride

C19H26ClN2O- — CID 53347743

IUPAC3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
SMILESCc1ccc(C(C)C)c(OCCCNCc2cccnc2)c1.[Cl-]
InChIInChI=1S/C19H26N2O.ClH/c1-15(2)18-8-7-16(3)12-19(18)22-11-5-10-21-14-17-6-4-9-20-13-17;/h4,6-9,12-13,15,21H,5,10-11,14H2,1-3H3;1H/p-1
InChIKeyCINRUOLBPQCYFD-UHFFFAOYSA-M
MW333.88 g/mol
LogP1.08
Rot. Bonds8

About 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride

3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride (PubChem CID 53347743) has the molecular formula C19H26ClN2O- and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
PubChem CID53347743
Molecular FormulaC19H26ClN2O-
Molecular Weight333.88 g/mol
Exact Mass333.17
IUPAC Name3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
SMILESCc1ccc(C(C)C)c(OCCCNCc2cccnc2)c1.[Cl-]
InChIInChI=1S/C19H26N2O.ClH/c1-15(2)18-8-7-16(3)12-19(18)22-11-5-10-21-14-17-6-4-9-20-13-17;/h4,6-9,12-13,15,21H,5,10-11,14H2,1-3H3;1H/p-1
InChIKeyCINRUOLBPQCYFD-UHFFFAOYSA-M
XLogP1.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]pyridine-3-carboxamide
CID 7303331
3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4136006
1-[4-methyl-2-(2-pyridin-3-ylethoxy)phenyl]ethanol
CID 63651512
2-(5-methyl-2-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 54798989
3-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63506069
2-(2-methoxyethoxy)-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 60935301
1-(furan-2-yl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 62571514
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
N'-(5-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 63256061
4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346
2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
CID 2182341
3-[(2R)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperidin-1-ium-2-yl]pyridine
CID 8016418

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride (CID 53347743) is 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride is Cc1ccc(C(C)C)c(OCCCNCc2cccnc2)c1.[Cl-].
What is the InChIKey of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride?
The InChIKey is CINRUOLBPQCYFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N2O.ClH/c1-15(2)18-8-7-16(3)12-19(18)22-11-5-10-21-14-17-6-4-9-20-13-17;/h4,6-9,12-13,15,21H,5,10-11,14H2,1-3H3;1H/p-1.
What are the key properties of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride?
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride has a molecular weight of 333.88 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride is sourced from PubChem (CID 53347743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).