1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine

C12H16ClNO — CID 105005229

IUPAC1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H16ClNO/c1-8(2)12(14-3)10-7-9(13)5-6-11(10)15-4/h5-7,12,14H,1H2,2-4H3
InChIKeyXSLAULOHKIRGIK-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.19
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine

1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine (PubChem CID 105005229) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine
PubChem CID105005229
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)c1cc(Cl)ccc1OC
InChIInChI=1S/C12H16ClNO/c1-8(2)12(14-3)10-7-9(13)5-6-11(10)15-4/h5-7,12,14H,1H2,2-4H3
InChIKeyXSLAULOHKIRGIK-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.19
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

1-(2-methoxy-5-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005245
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303
1-(5-chloro-2-methoxyphenyl)-N-methylpropane-1,3-diamine
CID 116948362
1-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481413
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
2-bromo-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 116863294
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 104546198
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 113425485
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 105005589
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(3,4,5-trifluorophenyl)methanamine
CID 62789375

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine (CID 105005229) is 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine is C=C(C)C(NC)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine?
The InChIKey is XSLAULOHKIRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8(2)12(14-3)10-7-9(13)5-6-11(10)15-4/h5-7,12,14H,1H2,2-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine?
1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine has a molecular weight of 225.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 105005229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).