(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride

C12H18ClNO — CID 171225026

IUPAC(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(C)c(OC)c1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-4-5-11(13)10-7-6-9(2)12(8-10)14-3;/h4,6-8,11H,1,5,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyMKYIHIFNQLSLKX-MERQFXBCSA-N
MW227.73 g/mol
LogP3.00
Rot. Bonds4

About (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171225026) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171225026
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(C)c(OC)c1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-4-5-11(13)10-7-6-9(2)12(8-10)14-3;/h4,6-8,11H,1,5,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyMKYIHIFNQLSLKX-MERQFXBCSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
4-(1-aminobut-3-enyl)-2-methoxyphenol
CID 55295606
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
CID 170896629
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
(1S)-1-(3-methoxy-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 171225050
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
CID 130739983
(1R)-1-(3-methoxy-4-methylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171205480
1-(3-methoxy-4-methylphenyl)decan-1-amine
CID 115831533

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride (CID 171225026) is (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(C)c(OC)c1.Cl.
What is the InChIKey of (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is MKYIHIFNQLSLKX-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-4-5-11(13)10-7-6-9(2)12(8-10)14-3;/h4,6-8,11H,1,5,13H2,2-3H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 227.73 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171225026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).