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

C12H17ClFNO — CID 171225298

IUPAC(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(OC)c1F.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-8(2)7-10(14)9-5-4-6-11(15-3)12(9)13;/h4-6,10H,1,7,14H2,2-3H3;1H/t10-;/m0./s1
InChIKeyQIIIJQUOASZECF-PPHPATTJSA-N
MW245.72 g/mol
LogP3.22
Rot. Bonds4

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

(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171225298) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171225298
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(OC)c1F.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-8(2)7-10(14)9-5-4-6-11(15-3)12(9)13;/h4-6,10H,1,7,14H2,2-3H3;1H/t10-;/m0./s1
InChIKeyQIIIJQUOASZECF-PPHPATTJSA-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

(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(1R)-1-(2-fluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171205721
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171211394
(1R)-3-methyl-1-(2,4,5-trimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171199552
(1R,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol;hydrochloride
CID 171262633
1-(2-fluoro-3-methoxyphenyl)-2-(4-fluorophenyl)ethanamine
CID 82807908

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171225298) is (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1cccc(OC)c1F.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is QIIIJQUOASZECF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16FNO.ClH/c1-8(2)7-10(14)9-5-4-6-11(15-3)12(9)13;/h4-6,10H,1,7,14H2,2-3H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(2-fluoro-3-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 (1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171225298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).