5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile

C32H30N2O — CID 145199755

IUPAC5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile
SMILESCC/C(=C(/c1ccc(OCCN)cc1)c1ccc(Cc2ccccc2)c(C#N)c1)c1ccccc1
InChIInChI=1S/C32H30N2O/c1-2-31(25-11-7-4-8-12-25)32(26-15-17-30(18-16-26)35-20-19-33)28-14-13-27(29(22-28)23-34)21-24-9-5-3-6-10-24/h3-18,22H,2,19-21,33H2,1H3/b32-31+
InChIKeyKMJPYUWZWKWCDA-QNEJGDQOSA-N
MW458.61 g/mol
LogP6.86
Rot. Bonds9

About 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile

5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile (PubChem CID 145199755) has the molecular formula C32H30N2O and a molecular weight of 458.61 g/mol. Its IUPAC name is 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile.

Molecular Properties

Compound Name5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile
PubChem CID145199755
Molecular FormulaC32H30N2O
Molecular Weight458.61 g/mol
Exact Mass458.24
IUPAC Name5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile
SMILESCC/C(=C(/c1ccc(OCCN)cc1)c1ccc(Cc2ccccc2)c(C#N)c1)c1ccccc1
InChIInChI=1S/C32H30N2O/c1-2-31(25-11-7-4-8-12-25)32(26-15-17-30(18-16-26)35-20-19-33)28-14-13-27(29(22-28)23-34)21-24-9-5-3-6-10-24/h3-18,22H,2,19-21,33H2,1H3/b32-31+
InChIKeyKMJPYUWZWKWCDA-QNEJGDQOSA-N
XLogP6.86
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 171715851
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-(2-aminoethyl)benzene-1,2-diol;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 134210444
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile?
The IUPAC name of 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile (CID 145199755) is 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile.
What is the SMILES notation for 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile?
The canonical SMILES for 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile is CC/C(=C(/c1ccc(OCCN)cc1)c1ccc(Cc2ccccc2)c(C#N)c1)c1ccccc1.
What is the InChIKey of 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile?
The InChIKey is KMJPYUWZWKWCDA-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H30N2O/c1-2-31(25-11-7-4-8-12-25)32(26-15-17-30(18-16-26)35-20-19-33)28-14-13-27(29(22-28)23-34)21-24-9-5-3-6-10-24/h3-18,22H,2,19-21,33H2,1H3/b32-31+.
What are the key properties of 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile?
5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile has a molecular weight of 458.61 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-enyl]-2-benzylbenzonitrile is sourced from PubChem (CID 145199755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).