N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine

C18H19NO3 — CID 146368998

IUPACN-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
SMILESC#CCNCC(OCC#C)c1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C18H19NO3/c1-6-9-19-13-18(22-10-7-2)15-12-17(21-5)16(20-4)11-14(15)8-3/h1-3,11-12,18-19H,9-10,13H2,4-5H3
InChIKeyCRTVXVINVLOTOA-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.60
Rot. Bonds8

About N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine

N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine (PubChem CID 146368998) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
PubChem CID146368998
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC NameN-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
SMILESC#CCNCC(OCC#C)c1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C18H19NO3/c1-6-9-19-13-18(22-10-7-2)15-12-17(21-5)16(20-4)11-14(15)8-3/h1-3,11-12,18-19H,9-10,13H2,4-5H3
InChIKeyCRTVXVINVLOTOA-UHFFFAOYSA-N
XLogP1.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.60
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

5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol
CID 146368983
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 146368995
2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol
CID 146369003
1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol
CID 146368894
2-(2,5-dibromo-4-methoxyphenoxy)-N-prop-2-ynylpropan-1-amine
CID 79403408
2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
CID 62579755
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-prop-2-ynylpropan-1-amine
CID 62558505
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960
5-ethynyl-4-methoxy-2-propan-2-ylphenol
CID 130034854
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
1-(2,4,5-trimethoxyphenyl)prop-2-ynylhydrazine
CID 105315476

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine (CID 146368998) is N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine is C#CCNCC(OCC#C)c1cc(OC)c(OC)cc1C#C.
What is the InChIKey of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine?
The InChIKey is CRTVXVINVLOTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-6-9-19-13-18(22-10-7-2)15-12-17(21-5)16(20-4)11-14(15)8-3/h1-3,11-12,18-19H,9-10,13H2,4-5H3.
What are the key properties of N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine?
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine has a molecular weight of 297.35 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine is sourced from PubChem (CID 146368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).