3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile

C26H19ClN2O — CID 163739230

IUPAC3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)c1
InChIInChI=1S/C26H19ClN2O/c27-23-14-24(22-8-4-5-19(13-22)16-28)26(29)25(15-23)30-17-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-15H,17,29H2
InChIKeyJAISTQARSDXSMX-UHFFFAOYSA-N
MW410.90 g/mol
LogP6.71
Rot. Bonds5

About 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile

3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile (PubChem CID 163739230) has the molecular formula C26H19ClN2O and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
PubChem CID163739230
Molecular FormulaC26H19ClN2O
Molecular Weight410.90 g/mol
Exact Mass410.12
IUPAC Name3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)c1
InChIInChI=1S/C26H19ClN2O/c27-23-14-24(22-8-4-5-19(13-22)16-28)26(29)25(15-23)30-17-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-15H,17,29H2
InChIKeyJAISTQARSDXSMX-UHFFFAOYSA-N
XLogP6.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 163898681
4-[4-[4-amino-3-[(4-phenanthren-9-ylphenyl)methoxy]-5-phenylphenyl]phenyl]benzonitrile
CID 155067693
3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
CID 172993814
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
3-[6-chloro-2-(4-phenylphenyl)-1,3-benzoxazol-4-yl]benzonitrile
CID 154680726
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-(4-chloro-2-fluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686449
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-hydroxy-5-(2-phenylmethoxyphenyl)benzonitrile
CID 53220231

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The IUPAC name of 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile (CID 163739230) is 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile is N#Cc1cccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)c1.
What is the InChIKey of 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The InChIKey is JAISTQARSDXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O/c27-23-14-24(22-8-4-5-19(13-22)16-28)26(29)25(15-23)30-17-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-15H,17,29H2.
What are the key properties of 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile has a molecular weight of 410.90 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 163739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).