1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine

C13H17NO2 — CID 62311325

IUPAC1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
SMILESCC#CCOc1ccc(OC)cc1CNC
InChIInChI=1S/C13H17NO2/c1-4-5-8-16-13-7-6-12(15-3)9-11(13)10-14-2/h6-7,9,14H,8,10H2,1-3H3
InChIKeyPZVGPWHMXIKOLD-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.82
Rot. Bonds5

About 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine

1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine (PubChem CID 62311325) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
PubChem CID62311325
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
SMILESCC#CCOc1ccc(OC)cc1CNC
InChIInChI=1S/C13H17NO2/c1-4-5-8-16-13-7-6-12(15-3)9-11(13)10-14-2/h6-7,9,14H,8,10H2,1-3H3
InChIKeyPZVGPWHMXIKOLD-UHFFFAOYSA-N
XLogP1.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxy-5-methoxyphenyl)-N-methylmethanamine
CID 43276259
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 61028878
1-[2-(cyclopropylmethoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 43560073
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 54957615
2-[5-methoxy-2-(methylaminomethyl)phenoxy]acetonitrile
CID 61268341
2-[4-methoxy-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43276291
2-[2-(ethylaminomethyl)-4-methoxyphenoxy]acetonitrile
CID 60878332
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
1-[2-[(2-bromophenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60880406
1-[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60878143
1-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60880037
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine (CID 62311325) is 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine is CC#CCOc1ccc(OC)cc1CNC.
What is the InChIKey of 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The InChIKey is PZVGPWHMXIKOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-8-16-13-7-6-12(15-3)9-11(13)10-14-2/h6-7,9,14H,8,10H2,1-3H3.
What are the key properties of 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine has a molecular weight of 219.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 62311325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).