1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine

C12H15NO — CID 106791601

IUPAC1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(C)cc1OC
InChIInChI=1S/C12H15NO/c1-4-5-11(13)10-7-6-9(2)8-12(10)14-3/h1,6-8,11H,5,13H2,2-3H3
InChIKeyWWFPRKLZCHUPKS-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.03
Rot. Bonds3

About 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine

1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine (PubChem CID 106791601) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine
PubChem CID106791601
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(C)cc1OC
InChIInChI=1S/C12H15NO/c1-4-5-11(13)10-7-6-9(2)8-12(10)14-3/h1,6-8,11H,5,13H2,2-3H3
InChIKeyWWFPRKLZCHUPKS-UHFFFAOYSA-N
XLogP2.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960
1-(2-chloro-4-methylphenyl)but-3-yn-1-amine
CID 106856843
1-(2-methoxy-4-methylphenyl)undecan-1-amine
CID 106791391
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057
1-(2-methoxy-4-methylphenyl)-N-methylpent-4-yn-1-amine
CID 106791784
2-(3,5-difluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791515
2-(furan-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791252
2-(5-ethylthiophen-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791616
2-(2,5-difluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791557
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
1-(2-methoxy-4-methylphenyl)-N-propylprop-2-yn-1-amine
CID 106792543
1-(2-methoxy-4-methylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 106791641

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine (CID 106791601) is 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine is C#CCC(N)c1ccc(C)cc1OC.
What is the InChIKey of 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine?
The InChIKey is WWFPRKLZCHUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-5-11(13)10-7-6-9(2)8-12(10)14-3/h1,6-8,11H,5,13H2,2-3H3.
What are the key properties of 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine?
1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine has a molecular weight of 189.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 106791601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).