(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride

C12H18ClNO2 — CID 171220704

IUPAC(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1c(OC)cccc1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-6-9(13)12-10(14-2)7-5-8-11(12)15-3;/h4-5,7-9H,1,6,13H2,2-3H3;1H/t9-;/m0./s1
InChIKeyPORYFEGTFNVQLF-FVGYRXGTSA-N
MW243.73 g/mol
LogP2.70
Rot. Bonds5

About (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171220704) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171220704
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1c(OC)cccc1OC.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-6-9(13)12-10(14-2)7-5-8-11(12)15-3;/h4-5,7-9H,1,6,13H2,2-3H3;1H/t9-;/m0./s1
InChIKeyPORYFEGTFNVQLF-FVGYRXGTSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171235923
(1R)-1-(2,6-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 171201163
(1S)-1-(2,6-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201155
1-(2,6-dimethoxyphenyl)ethane-1,2-diamine
CID 22756535
(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171220710
(1R)-2-cyclopropyl-1-(2,6-dimethoxyphenyl)ethanamine;hydrochloride
CID 171201176
(1R)-1-(2,6-dimethoxyphenyl)prop-2-en-1-amine
CID 55278131
(3R)-3-amino-3-(2,6-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171201207
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
CID 171235946
(1S)-1-(2,6-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171220717
(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride (CID 171220704) is (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1c(OC)cccc1OC.Cl.
What is the InChIKey of (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is PORYFEGTFNVQLF-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-4-6-9(13)12-10(14-2)7-5-8-11(12)15-3;/h4-5,7-9H,1,6,13H2,2-3H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171220704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).