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

C9H11Cl2NO3 — CID 12868876

IUPAC2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol
SMILESCOc1c(Cl)c(O)c(CN)c(OC)c1Cl
InChIInChI=1S/C9H11Cl2NO3/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11/h13H,3,12H2,1-2H3
InChIKeyFAKGFIHKGBMCPD-UHFFFAOYSA-N
MW252.10 g/mol
LogP2.17
Rot. Bonds3

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

2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol (PubChem CID 12868876) has the molecular formula C9H11Cl2NO3 and a molecular weight of 252.10 g/mol. Its IUPAC name is 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol
PubChem CID12868876
Molecular FormulaC9H11Cl2NO3
Molecular Weight252.10 g/mol
Exact Mass251.01
IUPAC Name2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol
SMILESCOc1c(Cl)c(O)c(CN)c(OC)c1Cl
InChIInChI=1S/C9H11Cl2NO3/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11/h13H,3,12H2,1-2H3
InChIKeyFAKGFIHKGBMCPD-UHFFFAOYSA-N
XLogP2.17
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 52.17
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)-4,6-dichloro-3,5-dimethoxyphenol;hydrochloride
CID 12868877
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
2,4-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?
The IUPAC name of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol (CID 12868876) is 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol.
What is the SMILES notation for 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol?
The canonical SMILES for 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol is COc1c(Cl)c(O)c(CN)c(OC)c1Cl.
What is the InChIKey of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol?
The InChIKey is FAKGFIHKGBMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO3/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11/h13H,3,12H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol?
2-(aminomethyl)-4,6-dichloro-3,5-dimethoxyphenol has a molecular weight of 252.10 g/mol, XLogP of 2.17, 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 is sourced from PubChem (CID 12868876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).