(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride

C11H15Cl2NO — CID 171215027

IUPAC(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2;/h3,5-7,10H,1,4,13H2,2H3;1H/t10-;/m1./s1
InChIKeyYWDRDHOEVPGYHD-HNCPQSOCSA-N
MW248.15 g/mol
LogP3.35
Rot. Bonds4

About (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171215027) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171215027
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(Cl)ccc1OC.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2;/h3,5-7,10H,1,4,13H2,2H3;1H/t10-;/m1./s1
InChIKeyYWDRDHOEVPGYHD-HNCPQSOCSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.35
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

(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
CID 97293631
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride (CID 171215027) is (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cc(Cl)ccc1OC.Cl.
What is the InChIKey of (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is YWDRDHOEVPGYHD-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H14ClNO.ClH/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2;/h3,5-7,10H,1,4,13H2,2H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 248.15 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171215027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).