N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine

C14H19NO3 — CID 43363384

IUPACN-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-6-7-15-10(2)11-8-12(16-3)14(18-5)13(9-11)17-4/h1,8-10,15H,7H2,2-5H3
InChIKeyHMWFOIIYGWUYQK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds6

About N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine

N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine (PubChem CID 43363384) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine
PubChem CID43363384
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine
SMILESC#CCNC(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-6-7-15-10(2)11-8-12(16-3)14(18-5)13(9-11)17-4/h1,8-10,15H,7H2,2-5H3
InChIKeyHMWFOIIYGWUYQK-UHFFFAOYSA-N
XLogP2.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 64568461
2-methyl-1-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 63239416
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
CID 43363394
(1R)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 95180732
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 47616721
2,2-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 103460607
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824
N-[(4-methoxyphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 119126875
N-ethoxy-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 82710078
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
N-(2-methylpropoxy)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 82711410
N-(thiophen-3-ylmethyl)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 63002073

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine (CID 43363384) is N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine is C#CCNC(C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine?
The InChIKey is HMWFOIIYGWUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-6-7-15-10(2)11-8-12(16-3)14(18-5)13(9-11)17-4/h1,8-10,15H,7H2,2-5H3.
What are the key properties of N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine?
N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine has a molecular weight of 249.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 43363384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).