2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride

C10H15Cl2NO — CID 45259697

IUPAC2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride
SMILESCc1c(C)c(Cl)c(C)c(CN)c1O.Cl
InChIInChI=1S/C10H14ClNO.ClH/c1-5-6(2)10(13)8(4-12)7(3)9(5)11;/h13H,4,12H2,1-3H3;1H
InChIKeyHIOVRCGGJXLANE-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.85
Rot. Bonds1

About 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride

2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride (PubChem CID 45259697) has the molecular formula C10H15Cl2NO and a molecular weight of 236.14 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride
PubChem CID45259697
Molecular FormulaC10H15Cl2NO
Molecular Weight236.14 g/mol
Exact Mass235.05
IUPAC Name2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride
SMILESCc1c(C)c(Cl)c(C)c(CN)c1O.Cl
InChIInChI=1S/C10H14ClNO.ClH/c1-5-6(2)10(13)8(4-12)7(3)9(5)11;/h13H,4,12H2,1-3H3;1H
InChIKeyHIOVRCGGJXLANE-UHFFFAOYSA-N
XLogP2.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3,5,6-trimethylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride (CID 45259697) is 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride is Cc1c(C)c(Cl)c(C)c(CN)c1O.Cl.
What is the InChIKey of 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride?
The InChIKey is HIOVRCGGJXLANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO.ClH/c1-5-6(2)10(13)8(4-12)7(3)9(5)11;/h13H,4,12H2,1-3H3;1H.
What are the key properties of 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride?
2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride has a molecular weight of 236.14 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-chloro-3,5,6-trimethylphenol;hydrochloride is sourced from PubChem (CID 45259697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).