2-(dibenzylamino)-5-phenylmethoxybenzonitrile

C28H24N2O — CID 170987093

IUPAC2-(dibenzylamino)-5-phenylmethoxybenzonitrile
SMILESN#Cc1cc(OCc2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N2O/c29-19-26-18-27(31-22-25-14-8-3-9-15-25)16-17-28(26)30(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-18H,20-22H2
InChIKeyONHAWFRFISPMBS-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.34
Rot. Bonds8

About 2-(dibenzylamino)-5-phenylmethoxybenzonitrile

2-(dibenzylamino)-5-phenylmethoxybenzonitrile (PubChem CID 170987093) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(dibenzylamino)-5-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name2-(dibenzylamino)-5-phenylmethoxybenzonitrile
PubChem CID170987093
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name2-(dibenzylamino)-5-phenylmethoxybenzonitrile
SMILESN#Cc1cc(OCc2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H24N2O/c29-19-26-18-27(31-22-25-14-8-3-9-15-25)16-17-28(26)30(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-18H,20-22H2
InChIKeyONHAWFRFISPMBS-UHFFFAOYSA-N
XLogP6.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(dibenzylamino)-6-phenylmethoxynaphthalene-1-carbaldehyde
CID 86595517
6-phenylmethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175982897
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
2-(methoxymethoxymethyl)-4-phenylmethoxybenzonitrile
CID 138974840
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
2-[(N-methyl-4-phenylmethoxyanilino)methyl]benzonitrile
CID 168969764
2-methyl-6-phenylmethoxyquinoline-4-carbonitrile
CID 82573318
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
4-phenylmethoxy-2-(propylideneamino)oxybenzonitrile
CID 173309664
N,N-bis(2-chloroethyl)-2-fluoro-4-phenylmethoxyaniline
CID 10807218
2-chloro-4-(phenylmethoxymethoxy)benzonitrile
CID 102674690

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-5-phenylmethoxybenzonitrile?
The IUPAC name of 2-(dibenzylamino)-5-phenylmethoxybenzonitrile (CID 170987093) is 2-(dibenzylamino)-5-phenylmethoxybenzonitrile.
What is the SMILES notation for 2-(dibenzylamino)-5-phenylmethoxybenzonitrile?
The canonical SMILES for 2-(dibenzylamino)-5-phenylmethoxybenzonitrile is N#Cc1cc(OCc2ccccc2)ccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-5-phenylmethoxybenzonitrile?
The InChIKey is ONHAWFRFISPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c29-19-26-18-27(31-22-25-14-8-3-9-15-25)16-17-28(26)30(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-18H,20-22H2.
What are the key properties of 2-(dibenzylamino)-5-phenylmethoxybenzonitrile?
2-(dibenzylamino)-5-phenylmethoxybenzonitrile has a molecular weight of 404.51 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-5-phenylmethoxybenzonitrile is sourced from PubChem (CID 170987093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).