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

C9H13Cl2NO — CID 45259755

IUPAC2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride
SMILESCc1cc(Cl)c(C)c(CN)c1O.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-5-3-8(10)6(2)7(4-11)9(5)12;/h3,12H,4,11H2,1-2H3;1H
InChIKeyPFVAORNHHOVNPK-UHFFFAOYSA-N
MW222.11 g/mol
LogP2.54
Rot. Bonds1

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

2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride (PubChem CID 45259755) has the molecular formula C9H13Cl2NO and a molecular weight of 222.11 g/mol. Its IUPAC name is 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride
PubChem CID45259755
Molecular FormulaC9H13Cl2NO
Molecular Weight222.11 g/mol
Exact Mass221.04
IUPAC Name2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride
SMILESCc1cc(Cl)c(C)c(CN)c1O.Cl
InChIInChI=1S/C9H12ClNO.ClH/c1-5-3-8(10)6(2)7(4-11)9(5)12;/h3,12H,4,11H2,1-2H3;1H
InChIKeyPFVAORNHHOVNPK-UHFFFAOYSA-N
XLogP2.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.54
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-3,6-dimethylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride (CID 45259755) is 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride is Cc1cc(Cl)c(C)c(CN)c1O.Cl.
What is the InChIKey of 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride?
The InChIKey is PFVAORNHHOVNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO.ClH/c1-5-3-8(10)6(2)7(4-11)9(5)12;/h3,12H,4,11H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride?
2-(aminomethyl)-4-chloro-3,6-dimethylphenol;hydrochloride has a molecular weight of 222.11 g/mol, XLogP of 2.54, 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-3,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 45259755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).