(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride

C12H17ClFNO — CID 171205383

IUPAC(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(F)ccc1OC.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7,11H,1,6,14H2,2-3H3;1H/t11-;/m1./s1
InChIKeyRBDUDQUNOQCELQ-RFVHGSKJSA-N
MW245.72 g/mol
LogP3.22
Rot. Bonds4

About (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171205383) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171205383
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1cc(F)ccc1OC.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7,11H,1,6,14H2,2-3H3;1H/t11-;/m1./s1
InChIKeyRBDUDQUNOQCELQ-RFVHGSKJSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.22
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

4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475
(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171199552
3-amino-3-(5-fluoro-2-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849643
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205367
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945
4-[(1R)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171200767
4-[(1S)-1-amino-3-methylbut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171220305

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171205383) is (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@@H](N)c1cc(F)ccc1OC.Cl.
What is the InChIKey of (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is RBDUDQUNOQCELQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16FNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7,11H,1,6,14H2,2-3H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 245.72 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171205383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).