2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol

C12H17NO2 — CID 171220210

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
SMILESC=C(C)C[C@H](N)c1ccc(OC)cc1O
InChIInChI=1S/C12H17NO2/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m0/s1
InChIKeyHWDDCZHFVYCQSH-NSHDSACASA-N
MW207.27 g/mol
LogP2.37
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol

2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol (PubChem CID 171220210) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
PubChem CID171220210
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
SMILESC=C(C)C[C@H](N)c1ccc(OC)cc1O
InChIInChI=1S/C12H17NO2/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m0/s1
InChIKeyHWDDCZHFVYCQSH-NSHDSACASA-N
XLogP2.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.37
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]-4-methoxyphenol;hydrochloride
CID 171222270
3-amino-3-(2-hydroxy-4-methoxyphenyl)propanamide
CID 170875667
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
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
(1R)-1-(5-methoxy-1H-indol-3-yl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171199753
1-(2,4-dimethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115816972
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
2-(3-amino-1-hydroxypropyl)-5-methoxyphenol
CID 82606953
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol (CID 171220210) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol is C=C(C)C[C@H](N)c1ccc(OC)cc1O.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol?
The InChIKey is HWDDCZHFVYCQSH-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7,11,14H,1,6,13H2,2-3H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol?
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol has a molecular weight of 207.27 g/mol, XLogP of 2.37, 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]-5-methoxyphenol is sourced from PubChem (CID 171220210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).