1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine

C13H18ClNO2 — CID 104664390

IUPAC1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
SMILESC=CC(C)Oc1c(CNC)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO2/c1-5-9(2)17-13-10(8-15-3)6-11(14)7-12(13)16-4/h5-7,9,15H,1,8H2,2-4H3
InChIKeyZTKAPLQOXIFZSC-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.02
Rot. Bonds6

About 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine

1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine (PubChem CID 104664390) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
PubChem CID104664390
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
SMILESC=CC(C)Oc1c(CNC)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO2/c1-5-9(2)17-13-10(8-15-3)6-11(14)7-12(13)16-4/h5-7,9,15H,1,8H2,2-4H3
InChIKeyZTKAPLQOXIFZSC-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butan-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664508
1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
1-[5-chloro-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methylmethanamine
CID 104664509
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 104664905
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
CID 104664543
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 104664493
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 104664417

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine (CID 104664390) is 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine is C=CC(C)Oc1c(CNC)cc(Cl)cc1OC.
What is the InChIKey of 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is ZTKAPLQOXIFZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-5-9(2)17-13-10(8-15-3)6-11(14)7-12(13)16-4/h5-7,9,15H,1,8H2,2-4H3.
What are the key properties of 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine?
1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 255.75 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-en-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 104664390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).