1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine

C13H17NO3 — CID 114976960

IUPAC1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C13H17NO3/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h1,7-8,10H,6,14H2,2-4H3
InChIKeyDZURZSKIKNGGMR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.74
Rot. Bonds5

About 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine

1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine (PubChem CID 114976960) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
PubChem CID114976960
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C13H17NO3/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h1,7-8,10H,6,14H2,2-4H3
InChIKeyDZURZSKIKNGGMR-UHFFFAOYSA-N
XLogP1.74
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.74
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-(2-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 106791601
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 66517496
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933618
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
N'-ethyl-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 116934954
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
CID 115849727
1-(2,4,5-trimethoxyphenyl)prop-2-ynylhydrazine
CID 105315476
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine (CID 114976960) is 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine is C#CCC(N)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine?
The InChIKey is DZURZSKIKNGGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h1,7-8,10H,6,14H2,2-4H3.
What are the key properties of 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine?
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine has a molecular weight of 235.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine is sourced from PubChem (CID 114976960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).