2-(aminomethyl)-3,5-dimethylphenol;hydrochloride

C9H14ClNO — CID 12657722

IUPAC2-(aminomethyl)-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(C)c(CN)c(O)c1.Cl
InChIInChI=1S/C9H13NO.ClH/c1-6-3-7(2)8(5-10)9(11)4-6;/h3-4,11H,5,10H2,1-2H3;1H
InChIKeyUNSOWXSCBOJVSL-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.89
Rot. Bonds1

About 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride

2-(aminomethyl)-3,5-dimethylphenol;hydrochloride (PubChem CID 12657722) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3,5-dimethylphenol;hydrochloride
PubChem CID12657722
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name2-(aminomethyl)-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(C)c(CN)c(O)c1.Cl
InChIInChI=1S/C9H13NO.ClH/c1-6-3-7(2)8(5-10)9(11)4-6;/h3-4,11H,5,10H2,1-2H3;1H
InChIKeyUNSOWXSCBOJVSL-UHFFFAOYSA-N
XLogP1.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.89
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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Related Compounds

2,3,5-Trimethylphenol
CID 12769
2-(Aminomethyl)phenol
CID 70267
MK-4815
CID 10354063
1-(Aminomethyl)naphthalen-2-ol
CID 241200
5-(Aminomethyl)naphthalen-2-ol
CID 44352201
1-(Aminomethyl)naphthalen-2-ol hydrochloride
CID 2752151
3-amino-2,3-dihydro-1H-inden-4-ol hydrochloride
CID 13376844
2-(Aminomethyl)-4-tert-butylphenol hydrochloride
CID 21296950
2-(Aminomethyl)phenol hydrochloride
CID 22058465
2-(Diethylaminomethyl)-3,6-dimethylphenol
CID 246662
2-Aminomethyl-4-t-butyl-6-iodophenol
CID 119286
2-Aminomethyl-4-tert-butyl-6-iodophenol hydrochloride
CID 12634263

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride (CID 12657722) is 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride is Cc1cc(C)c(CN)c(O)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride?
The InChIKey is UNSOWXSCBOJVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.ClH/c1-6-3-7(2)8(5-10)9(11)4-6;/h3-4,11H,5,10H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride?
2-(aminomethyl)-3,5-dimethylphenol;hydrochloride has a molecular weight of 187.67 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 12657722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).