(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride

C12H18ClNO2 — CID 47002651

IUPAC(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
SMILESC=CCc1cc(CN)cc(OC)c1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3;/h4,6-7H,1,5,8,13H2,2-3H3;1H
InChIKeyFLIIOOXCSBTQGQ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.31
Rot. Bonds5

About (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride

(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride (PubChem CID 47002651) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
PubChem CID47002651
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
SMILESC=CCc1cc(CN)cc(OC)c1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3;/h4,6-7H,1,5,8,13H2,2-3H3;1H
InChIKeyFLIIOOXCSBTQGQ-UHFFFAOYSA-N
XLogP2.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride?
The IUPAC name of (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride (CID 47002651) is (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride.
What is the SMILES notation for (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride?
The canonical SMILES for (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride is C=CCc1cc(CN)cc(OC)c1OC.Cl.
What is the InChIKey of (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride?
The InChIKey is FLIIOOXCSBTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3;/h4,6-7H,1,5,8,13H2,2-3H3;1H.
What are the key properties of (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride?
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride is sourced from PubChem (CID 47002651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).