2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile

C16H20N2O2 — CID 84757359

IUPAC2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile
SMILESC=CCN(CC=C)C(C#N)c1cccc(OCC)c1O
InChIInChI=1S/C16H20N2O2/c1-4-10-18(11-5-2)14(12-17)13-8-7-9-15(16(13)19)20-6-3/h4-5,7-9,14,19H,1-2,6,10-11H2,3H3
InChIKeyBQNQQSGERFVWPA-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.03
Rot. Bonds8

About 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile

2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile (PubChem CID 84757359) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile
PubChem CID84757359
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile
SMILESC=CCN(CC=C)C(C#N)c1cccc(OCC)c1O
InChIInChI=1S/C16H20N2O2/c1-4-10-18(11-5-2)14(12-17)13-8-7-9-15(16(13)19)20-6-3/h4-5,7-9,14,19H,1-2,6,10-11H2,3H3
InChIKeyBQNQQSGERFVWPA-UHFFFAOYSA-N
XLogP3.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-hex-5-en-3-ylphenol
CID 83930785
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817244
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171284010
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-[(1R)-1-aminopropyl]-6-ethoxyphenol;hydrochloride
CID 171216004
2-ethoxy-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171284011
2-ethoxy-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296631
2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 84758016
2-ethoxy-6-pent-4-yn-2-ylphenol
CID 83930730
2-(diethylamino)-2-(3-ethoxy-2-hydroxyphenyl)ethanethioamide
CID 84758191

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile (CID 84757359) is 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile is C=CCN(CC=C)C(C#N)c1cccc(OCC)c1O.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile?
The InChIKey is BQNQQSGERFVWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-10-18(11-5-2)14(12-17)13-8-7-9-15(16(13)19)20-6-3/h4-5,7-9,14,19H,1-2,6,10-11H2,3H3.
What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile?
2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-2-(3-ethoxy-2-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 84757359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).