3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride

C11H18ClNO2 — CID 71758362

IUPAC3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride
SMILESCOc1cc(N)cc(OC)c1C(C)C.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-7(2)11-9(13-3)5-8(12)6-10(11)14-4;/h5-7H,12H2,1-4H3;1H
InChIKeyVGNHQEHUUJGTMP-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.83
Rot. Bonds3

About 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride

3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride (PubChem CID 71758362) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride
PubChem CID71758362
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride
SMILESCOc1cc(N)cc(OC)c1C(C)C.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-7(2)11-9(13-3)5-8(12)6-10(11)14-4;/h5-7H,12H2,1-4H3;1H
InChIKeyVGNHQEHUUJGTMP-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride?
The IUPAC name of 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride (CID 71758362) is 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride.
What is the SMILES notation for 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride?
The canonical SMILES for 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride is COc1cc(N)cc(OC)c1C(C)C.Cl.
What is the InChIKey of 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride?
The InChIKey is VGNHQEHUUJGTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-7(2)11-9(13-3)5-8(12)6-10(11)14-4;/h5-7H,12H2,1-4H3;1H.
What are the key properties of 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride?
3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-propan-2-ylaniline;hydrochloride is sourced from PubChem (CID 71758362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).