(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride

C12H18ClNO — CID 171220001

IUPAC(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccccc1OC.Cl
InChIInChI=1S/C12H17NO.ClH/c1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;/h4-7,11H,1,8,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyDIAYLGXLFLKWOB-MERQFXBCSA-N
MW227.74 g/mol
LogP3.08
Rot. Bonds4

About (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171220001) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171220001
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccccc1OC.Cl
InChIInChI=1S/C12H17NO.ClH/c1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;/h4-7,11H,1,8,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyDIAYLGXLFLKWOB-MERQFXBCSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.08
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-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171211394
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
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)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171199552
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
2-amino-2-(2-methoxyphenyl)ethanol
CID 10352062
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171220001) is (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccccc1OC.Cl.
What is the InChIKey of (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is DIAYLGXLFLKWOB-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-9(2)8-11(13)10-6-4-5-7-12(10)14-3;/h4-7,11H,1,8,13H2,2-3H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 227.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171220001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).