2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride

C9H13Cl2NO3 — CID 45259786

IUPAC2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c(CN)c(OC)c1Cl.Cl
InChIInChI=1S/C9H12ClNO3.ClH/c1-13-7-3-6(12)5(4-11)9(14-2)8(7)10;/h3,12H,4,11H2,1-2H3;1H
InChIKeyXZJNRMIVCNEYQH-UHFFFAOYSA-N
MW254.11 g/mol
LogP1.94
Rot. Bonds3

About 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride

2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride (PubChem CID 45259786) has the molecular formula C9H13Cl2NO3 and a molecular weight of 254.11 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride
PubChem CID45259786
Molecular FormulaC9H13Cl2NO3
Molecular Weight254.11 g/mol
Exact Mass253.03
IUPAC Name2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c(CN)c(OC)c1Cl.Cl
InChIInChI=1S/C9H12ClNO3.ClH/c1-13-7-3-6(12)5(4-11)9(14-2)8(7)10;/h3,12H,4,11H2,1-2H3;1H
InChIKeyXZJNRMIVCNEYQH-UHFFFAOYSA-N
XLogP1.94
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.94
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-chloro-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride (CID 45259786) is 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c(CN)c(OC)c1Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is XZJNRMIVCNEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3.ClH/c1-13-7-3-6(12)5(4-11)9(14-2)8(7)10;/h3,12H,4,11H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride?
2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 254.11 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 45259786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).