5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine

C14H19NO3 — CID 106220248

IUPAC5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
SMILESCOc1cc(OC)c(C#CCCCN)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4,6,8,15H2,1-3H3
InChIKeyHEHWVLBCXZRSNX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds5

About 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine

5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine (PubChem CID 106220248) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
PubChem CID106220248
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
SMILESCOc1cc(OC)c(C#CCCCN)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4,6,8,15H2,1-3H3
InChIKeyHEHWVLBCXZRSNX-UHFFFAOYSA-N
XLogP1.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
3-(2-chloro-4,6-dimethoxyphenyl)propan-1-amine
CID 117331589
5-(4-methoxy-3-pyridinyl)pent-4-yn-1-amine
CID 130565673
3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
CID 71361775
2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]propane-1,3-diamine
CID 115197367
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
CID 170468047
4-(2-ethyl-3,5-dimethoxyphenyl)butan-1-amine
CID 117347671
4-(2,4-dimethoxyphenyl)but-2-yn-1-amine
CID 91200946

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine?
The IUPAC name of 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine (CID 106220248) is 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine.
What is the SMILES notation for 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine?
The canonical SMILES for 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine is COc1cc(OC)c(C#CCCCN)c(OC)c1.
What is the InChIKey of 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine?
The InChIKey is HEHWVLBCXZRSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-11-9-13(17-2)12(14(10-11)18-3)7-5-4-6-8-15/h9-10H,4,6,8,15H2,1-3H3.
What are the key properties of 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine?
5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine has a molecular weight of 249.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine is sourced from PubChem (CID 106220248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).