(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride

C14H22ClNO3 — CID 171199552

IUPAC(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(OC)c(OC)cc1OC.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-9(2)6-11(15)10-7-13(17-4)14(18-5)8-12(10)16-3;/h7-8,11H,1,6,15H2,2-5H3;1H/t11-;/m1./s1
InChIKeyHXFYDPGHPCGJLP-RFVHGSKJSA-N
MW287.79 g/mol
LogP3.10
Rot. Bonds6

About (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride

(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171199552) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171199552
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(OC)c(OC)cc1OC.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-9(2)6-11(15)10-7-13(17-4)14(18-5)8-12(10)16-3;/h7-8,11H,1,6,15H2,2-5H3;1H/t11-;/m1./s1
InChIKeyHXFYDPGHPCGJLP-RFVHGSKJSA-N
XLogP3.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171220305
4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171200767
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221972
3-amino-N-methyl-3-(2,4,5-trimethoxyphenyl)propanamide
CID 116850705
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 66517496
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride (CID 171199552) is (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride is C=C(C)C[C@@H](N)c1cc(OC)c(OC)cc1OC.Cl.
What is the InChIKey of (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is HXFYDPGHPCGJLP-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-9(2)6-11(15)10-7-13(17-4)14(18-5)8-12(10)16-3;/h7-8,11H,1,6,15H2,2-5H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride?
(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171199552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).