2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride

C13H19Cl2NO — CID 45259791

IUPAC2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride
SMILESCl.NCc1cc(C2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H18ClNO.ClH/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9;/h6-7,9,16H,1-5,8,15H2;1H
InChIKeyIHMGHVCEXVIXCC-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.97
Rot. Bonds2

About 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride

2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride (PubChem CID 45259791) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride
PubChem CID45259791
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride
SMILESCl.NCc1cc(C2CCCCC2)cc(Cl)c1O
InChIInChI=1S/C13H18ClNO.ClH/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9;/h6-7,9,16H,1-5,8,15H2;1H
InChIKeyIHMGHVCEXVIXCC-UHFFFAOYSA-N
XLogP3.97
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.97
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)-6-chloro-4-cyclohexylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride (CID 45259791) is 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride is Cl.NCc1cc(C2CCCCC2)cc(Cl)c1O.
What is the InChIKey of 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride?
The InChIKey is IHMGHVCEXVIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.ClH/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9;/h6-7,9,16H,1-5,8,15H2;1H.
What are the key properties of 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride?
2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride has a molecular weight of 276.21 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-chloro-4-cyclohexylphenol;hydrochloride is sourced from PubChem (CID 45259791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).