(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile

C20H19N3O — CID 177314203

IUPAC(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile
SMILESC#CCN(CCO)c1ccc(/C=C(\C#N)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H19N3O/c1-2-11-23(12-13-24)20-9-3-16(4-10-20)14-18(15-21)17-5-7-19(22)8-6-17/h1,3-10,14,24H,11-13,22H2/b18-14+
InChIKeyOFGQLABTGKPAKF-NBVRZTHBSA-N
MW317.39 g/mol
LogP2.76
Rot. Bonds6

About (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile

(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile (PubChem CID 177314203) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile
PubChem CID177314203
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile
SMILESC#CCN(CCO)c1ccc(/C=C(\C#N)c2ccc(N)cc2)cc1
InChIInChI=1S/C20H19N3O/c1-2-11-23(12-13-24)20-9-3-16(4-10-20)14-18(15-21)17-5-7-19(22)8-6-17/h1,3-10,14,24H,11-13,22H2/b18-14+
InChIKeyOFGQLABTGKPAKF-NBVRZTHBSA-N
XLogP2.76
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile (CID 177314203) is (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile is C#CCN(CCO)c1ccc(/C=C(\C#N)c2ccc(N)cc2)cc1.
What is the InChIKey of (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile?
The InChIKey is OFGQLABTGKPAKF-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-11-23(12-13-24)20-9-3-16(4-10-20)14-18(15-21)17-5-7-19(22)8-6-17/h1,3-10,14,24H,11-13,22H2/b18-14+.
What are the key properties of (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile?
(Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile has a molecular weight of 317.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-aminophenyl)-3-[4-[2-hydroxyethyl(prop-2-ynyl)amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 177314203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).