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

C9H12Cl3NO3 — CID 12868877

IUPAC2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1c(Cl)c(O)c(CN)c(OC)c1Cl.Cl
InChIInChI=1S/C9H11Cl2NO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H
InChIKeyKZJORHBLURPRTR-UHFFFAOYSA-N
MW288.56 g/mol
LogP2.60
Rot. Bonds3

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

2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride (PubChem CID 12868877) has the molecular formula C9H12Cl3NO3 and a molecular weight of 288.56 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride
PubChem CID12868877
Molecular FormulaC9H12Cl3NO3
Molecular Weight288.56 g/mol
Exact Mass286.99
IUPAC Name2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1c(Cl)c(O)c(CN)c(OC)c1Cl.Cl
InChIInChI=1S/C9H11Cl2NO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H
InChIKeyKZJORHBLURPRTR-UHFFFAOYSA-N
XLogP2.60
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 52.60
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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Related Compounds

2-(Aminomethyl)-6-chloro-3,5-dimethoxy-4-methylphenol
CID 12652196
2-(Aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol;hydrochloride
CID 21430750
2-(Aminomethyl)-4,6-dichloro-3,5-diethoxyphenol;hydrochloride
CID 45259671
2-(Aminomethyl)-4-chloro-3,5-dimethoxyphenol;hydrochloride
CID 45259786
2-(Aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride
CID 45259840
4,6-Dichloro-2-hexyl-5-methoxybenzene-1,3-diol
CID 88291545
2-(Aminomethyl)-4-chloro-6-iodo-3,5-dimethoxyphenol;hydrochloride
CID 45264051
2-(Aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol
CID 12868876
2,4-dichloro-6-[(E)-hydroxyiminomethyl]-3,5-dimethoxyphenol
CID 136955178
2-(Aminomethyl)-4-chloro-3,5-dimethoxyphenol
CID 12652165
2-(Aminomethyl)-4-tert-butyl-6-chloro-3-methoxyphenol
CID 12652179
2-(Aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol
CID 12652195

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride (CID 12868877) is 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride is COc1c(Cl)c(O)c(CN)c(OC)c1Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is KZJORHBLURPRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride?
2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 288.56 g/mol, XLogP of 2.60, 3 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-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 12868877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).