1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine

C13H17NO2 — CID 106225703

IUPAC1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h6,8-9,11H,4,14H2,1-3H3
InChIKeyCVZXJAZXFMLANG-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.79
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine

1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine (PubChem CID 106225703) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
PubChem CID106225703
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1ccc(OC)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h6,8-9,11H,4,14H2,1-3H3
InChIKeyCVZXJAZXFMLANG-UHFFFAOYSA-N
XLogP1.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine
CID 106226432
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
CID 130744260
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
1-(2,4-dimethoxyphenyl)-2-propylpentan-1-amine
CID 82985587
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
(1S)-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201072

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine (CID 106225703) is 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine is CCC(N)C#Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine?
The InChIKey is CVZXJAZXFMLANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-11(14)7-5-10-6-8-12(15-2)9-13(10)16-3/h6,8-9,11H,4,14H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine?
1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine has a molecular weight of 219.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine is sourced from PubChem (CID 106225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).