2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride

C11H17Cl2NO — CID 45264055

IUPAC2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride
SMILESCC(C)Cc1cc(Cl)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-7(2)3-8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H
InChIKeyUVCLOUBLSUHXED-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.12
Rot. Bonds3

About 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride

2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride (PubChem CID 45264055) has the molecular formula C11H17Cl2NO and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride
PubChem CID45264055
Molecular FormulaC11H17Cl2NO
Molecular Weight250.17 g/mol
Exact Mass249.07
IUPAC Name2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride
SMILESCC(C)Cc1cc(Cl)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-7(2)3-8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H
InChIKeyUVCLOUBLSUHXED-UHFFFAOYSA-N
XLogP3.12
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.12
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-(2-methylpropyl)phenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride (CID 45264055) is 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride is CC(C)Cc1cc(Cl)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride?
The InChIKey is UVCLOUBLSUHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.ClH/c1-7(2)3-8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride?
2-(aminomethyl)-6-chloro-4-(2-methylpropyl)phenol;hydrochloride has a molecular weight of 250.17 g/mol, XLogP of 3.12, 3 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-(2-methylpropyl)phenol;hydrochloride is sourced from PubChem (CID 45264055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).