N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine

C16H23NO3 — CID 115859372

IUPACN-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-11-14(18-3)16(20-5)15(12)19-4/h1,10-11,13,17H,7-9H2,2-5H3
InChIKeyPUOUZRZINOHUGE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds8

About N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine

N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine (PubChem CID 115859372) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
PubChem CID115859372
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-11-14(18-3)16(20-5)15(12)19-4/h1,10-11,13,17H,7-9H2,2-5H3
InChIKeyPUOUZRZINOHUGE-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
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

1-(4-chloro-2-methoxyphenyl)-N-ethylpent-4-yn-1-amine
CID 115859214
N-methyl-1-(2,3,4-trimethoxyphenyl)hexan-1-amine
CID 43589032
N-ethyl-1-(4-methoxy-3-methylphenyl)hex-5-yn-1-amine
CID 113374381
N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine
CID 116641053
2-ethoxy-N-methyl-1-(2,3,4-trimethoxyphenyl)ethanamine
CID 105008034
1-(2-methoxy-4-methylphenyl)-N-methylpent-4-yn-1-amine
CID 106791784
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
CID 115859311
1-(2,3-dimethoxyphenyl)-N-ethyl-2-methoxyethanamine
CID 105165629
1-(2-bromo-4-chlorophenyl)-N-ethylpent-4-yn-1-amine
CID 107993261
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine (CID 115859372) is N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine is C#CCCC(NCC)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine?
The InChIKey is PUOUZRZINOHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-8-9-13(17-7-2)12-10-11-14(18-3)16(20-5)15(12)19-4/h1,10-11,13,17H,7-9H2,2-5H3.
What are the key properties of N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine?
N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine has a molecular weight of 277.36 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine is sourced from PubChem (CID 115859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).