N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine

C16H23NO2 — CID 63998709

IUPACN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)c1ccc(OC)c(COC)c1
InChIInChI=1S/C16H23NO2/c1-7-16(3,4)17-12(2)13-8-9-15(19-6)14(10-13)11-18-5/h1,8-10,12,17H,11H2,2-6H3
InChIKeyNFJLDJZZSSGEFB-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.90
Rot. Bonds6

About N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine

N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine (PubChem CID 63998709) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine
PubChem CID63998709
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)c1ccc(OC)c(COC)c1
InChIInChI=1S/C16H23NO2/c1-7-16(3,4)17-12(2)13-8-9-15(19-6)14(10-13)11-18-5/h1,8-10,12,17H,11H2,2-6H3
InChIKeyNFJLDJZZSSGEFB-UHFFFAOYSA-N
XLogP2.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.90
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

2-methoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylpropan-1-amine
CID 115728707
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
CID 115723643
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]aniline
CID 43514886
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]pyrrol-1-amine
CID 79091158
2-fluoro-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]aniline
CID 43514914
3-[[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]methyl]pentan-3-ol
CID 65107832
4-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]butan-2-ol
CID 64910692
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylsulfanylpropan-1-amine
CID 115895571
1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
CID 66232006
2-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 115724331
1-cyclopropyl-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-2-amine
CID 63989729
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-4-methylpiperazin-1-amine
CID 83010256

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine (CID 63998709) is N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NC(C)c1ccc(OC)c(COC)c1.
What is the InChIKey of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine?
The InChIKey is NFJLDJZZSSGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-7-16(3,4)17-12(2)13-8-9-15(19-6)14(10-13)11-18-5/h1,8-10,12,17H,11H2,2-6H3.
What are the key properties of N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine?
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine has a molecular weight of 261.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).