2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol

C18H19NO3 — CID 146369003

IUPAC2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol
SMILESC#CCN(CC#C)CC(O)c1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C18H19NO3/c1-6-9-19(10-7-2)13-16(20)15-12-18(22-5)17(21-4)11-14(15)8-3/h1-3,11-12,16,20H,9-10,13H2,4-5H3
InChIKeyHVNXAHHOQVJHJN-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.29
Rot. Bonds7

About 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol

2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol (PubChem CID 146369003) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol
PubChem CID146369003
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol
SMILESC#CCN(CC#C)CC(O)c1cc(OC)c(OC)cc1C#C
InChIInChI=1S/C18H19NO3/c1-6-9-19(10-7-2)13-16(20)15-12-18(22-5)17(21-4)11-14(15)8-3/h1-3,11-12,16,20H,9-10,13H2,4-5H3
InChIKeyHVNXAHHOQVJHJN-UHFFFAOYSA-N
XLogP1.29
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.29
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

2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111490393
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
CID 146368998
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 146368826
5-ethynyl-4-methoxy-2-propan-2-ylphenol
CID 130034854
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
CID 82363015
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 146368995
1-(2,5-dimethoxyphenyl)-2-[ethyl(2-methylpropyl)amino]ethanol
CID 60969431
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 104819003
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 94407176
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol?
The IUPAC name of 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol (CID 146369003) is 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol is C#CCN(CC#C)CC(O)c1cc(OC)c(OC)cc1C#C.
What is the InChIKey of 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol?
The InChIKey is HVNXAHHOQVJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-6-9-19(10-7-2)13-16(20)15-12-18(22-5)17(21-4)11-14(15)8-3/h1-3,11-12,16,20H,9-10,13H2,4-5H3.
What are the key properties of 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol?
2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol has a molecular weight of 297.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-ynyl)amino]-1-(2-ethynyl-4,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 146369003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).