2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride

C11H16Cl3NO3 — CID 45259671

IUPAC2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride
SMILESCCOc1c(Cl)c(O)c(CN)c(OCC)c1Cl.Cl
InChIInChI=1S/C11H15Cl2NO3.ClH/c1-3-16-10-6(5-14)9(15)7(12)11(8(10)13)17-4-2;/h15H,3-5,14H2,1-2H3;1H
InChIKeyYZDVTYAKERLSEH-UHFFFAOYSA-N
MW316.61 g/mol
LogP3.38
Rot. Bonds5

About 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride

2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride (PubChem CID 45259671) has the molecular formula C11H16Cl3NO3 and a molecular weight of 316.61 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride
PubChem CID45259671
Molecular FormulaC11H16Cl3NO3
Molecular Weight316.61 g/mol
Exact Mass315.02
IUPAC Name2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride
SMILESCCOc1c(Cl)c(O)c(CN)c(OCC)c1Cl.Cl
InChIInChI=1S/C11H15Cl2NO3.ClH/c1-3-16-10-6(5-14)9(15)7(12)11(8(10)13)17-4-2;/h15H,3-5,14H2,1-2H3;1H
InChIKeyYZDVTYAKERLSEH-UHFFFAOYSA-N
XLogP3.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride (CID 45259671) is 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride is CCOc1c(Cl)c(O)c(CN)c(OCC)c1Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride?
The InChIKey is YZDVTYAKERLSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO3.ClH/c1-3-16-10-6(5-14)9(15)7(12)11(8(10)13)17-4-2;/h15H,3-5,14H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride?
2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride has a molecular weight of 316.61 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride is sourced from PubChem (CID 45259671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).