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

C19H27ClN2O — CID 2949155

IUPAC3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride
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
InChIKeyCINRUOLBPQCYFD-UHFFFAOYSA-N
MW334.89 g/mol
LogP4.49
Rot. Bonds8

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

3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride (PubChem CID 2949155) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride
PubChem CID2949155
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride
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
InChIKeyCINRUOLBPQCYFD-UHFFFAOYSA-N
XLogP4.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride (CID 2949155) is 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride 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;hydrochloride?
The InChIKey is CINRUOLBPQCYFD-UHFFFAOYSA-N. 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.
What are the key properties of 3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride?
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 4.49, 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;hydrochloride is sourced from PubChem (CID 2949155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).