2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride

C11H16ClNO — CID 171202308

IUPAC2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C11H15NO.ClH/c1-3-4-10(12)9-7-8(2)5-6-11(9)13;/h3,5-7,10,13H,1,4,12H2,2H3;1H/t10-;/m1./s1
InChIKeyWLVNYBUCEOMINW-HNCPQSOCSA-N
MW213.71 g/mol
LogP2.70
Rot. Bonds3

About 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride

2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride (PubChem CID 171202308) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
PubChem CID171202308
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
SMILESC=CC[C@@H](N)c1cc(C)ccc1O.Cl
InChIInChI=1S/C11H15NO.ClH/c1-3-4-10(12)9-7-8(2)5-6-11(9)13;/h3,5-7,10,13H,1,4,12H2,2H3;1H/t10-;/m1./s1
InChIKeyWLVNYBUCEOMINW-HNCPQSOCSA-N
XLogP2.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
2-hex-5-en-3-yl-4-methylphenol
CID 83922900
2-[(1R)-1,3-diaminopropyl]-4-methylphenol
CID 130972220
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1R)-1,5-diaminopentyl]-4-methylphenol;hydrochloride
CID 171202303
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
2-[(E)-1-amino-3-(3-methylphenyl)pent-3-enyl]-4-methylphenol
CID 139562271
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
4-[(1R)-1-aminobut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171200827
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride (CID 171202308) is 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride is C=CC[C@@H](N)c1cc(C)ccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride?
The InChIKey is WLVNYBUCEOMINW-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15NO.ClH/c1-3-4-10(12)9-7-8(2)5-6-11(9)13;/h3,5-7,10,13H,1,4,12H2,2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride?
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride has a molecular weight of 213.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride is sourced from PubChem (CID 171202308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).