N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane

C14H21NO2 — CID 171535788

IUPACN-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
SMILESC#CCNCc1ccc(OC)cc1OC.CC
InChIInChI=1S/C12H15NO2.C2H6/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3;1-2/h1,5-6,8,13H,7,9H2,2-3H3;1-2H3
InChIKeyUFHUIFQGHATFSE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.45
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane

N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane (PubChem CID 171535788) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
PubChem CID171535788
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
SMILESC#CCNCc1ccc(OC)cc1OC.CC
InChIInChI=1S/C12H15NO2.C2H6/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3;1-2/h1,5-6,8,13H,7,9H2,2-3H3;1-2H3
InChIKeyUFHUIFQGHATFSE-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N-[(2,6-dichlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 60961220
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 4719073
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine;hydrochloride
CID 17293463
N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664588
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane (CID 171535788) is N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane is C#CCNCc1ccc(OC)cc1OC.CC.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane?
The InChIKey is UFHUIFQGHATFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C2H6/c1-4-7-13-9-10-5-6-11(14-2)8-12(10)15-3;1-2/h1,5-6,8,13H,7,9H2,2-3H3;1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane?
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane has a molecular weight of 235.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane is sourced from PubChem (CID 171535788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).