(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine

C12H17NO2 — CID 11521312

IUPAC(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO2/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h4,6-8,10H,1,5,13H2,2-3H3/t10-/m0/s1
InChIKeyLRVXBKFCTIJVHJ-JTQLQIEISA-N
MW207.27 g/mol
LogP2.28
Rot. Bonds5

About (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine

(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine (PubChem CID 11521312) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
PubChem CID11521312
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO2/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h4,6-8,10H,1,5,13H2,2-3H3/t10-/m0/s1
InChIKeyLRVXBKFCTIJVHJ-JTQLQIEISA-N
XLogP2.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.28
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

(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
CID 170896629
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1-[4-(3,4-dimethoxyphenyl)phenyl]propan-1-amine
CID 61026046
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine (CID 11521312) is (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine is C=CC[C@H](N)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine?
The InChIKey is LRVXBKFCTIJVHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h4,6-8,10H,1,5,13H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine?
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine has a molecular weight of 207.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 11521312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).