4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride

C13H20ClNO — CID 171205077

IUPAC4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(C)c(O)c(C)c1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-7,12,15H,1,5,14H2,2-4H3;1H/t12-;/m1./s1
InChIKeySIORIGFQEMNBCN-UTONKHPSSA-N
MW241.76 g/mol
LogP3.40
Rot. Bonds3

About 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride

4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride (PubChem CID 171205077) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
PubChem CID171205077
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(C)c(O)c(C)c1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-7,12,15H,1,5,14H2,2-4H3;1H/t12-;/m1./s1
InChIKeySIORIGFQEMNBCN-UTONKHPSSA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,5-dimethylphenyl)-3-methylbut-3-en-1-amine
CID 131096191
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride (CID 171205077) is 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride is C=C(C)C[C@@H](N)c1cc(C)c(O)c(C)c1.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride?
The InChIKey is SIORIGFQEMNBCN-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19NO.ClH/c1-8(2)5-12(14)11-6-9(3)13(15)10(4)7-11;/h6-7,12,15H,1,5,14H2,2-4H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride?
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride has a molecular weight of 241.76 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride is sourced from PubChem (CID 171205077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).