2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride

C12H18ClNO2 — CID 171222270

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc(OC)ccc1O.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-7-9(15-3)4-5-12(10)14;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyJJNLYSQHZDESHD-MERQFXBCSA-N
MW243.73 g/mol
LogP2.79
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride

2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride (PubChem CID 171222270) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
PubChem CID171222270
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc(OC)ccc1O.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-7-9(15-3)4-5-12(10)14;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m0./s1
InChIKeyJJNLYSQHZDESHD-MERQFXBCSA-N
XLogP2.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
CID 171220210
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
CID 171312960
2-[(1R)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
(1R)-1-(5-methoxy-1H-indol-3-yl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171199753
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171200767

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride (CID 171222270) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride is C=C(C)C[C@H](N)c1cc(OC)ccc1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride?
The InChIKey is JJNLYSQHZDESHD-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-8(2)6-11(13)10-7-9(15-3)4-5-12(10)14;/h4-5,7,11,14H,1,6,13H2,2-3H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride?
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride is sourced from PubChem (CID 171222270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).