2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine

C47H38N4O — CID 142342978

IUPAC2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine
SMILESCN.N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c2c(c1)C1C(=CC=CC1c1ccc(C(NCc3ccccc3)c3ccccc3)cc1)O2
InChIInChI=1S/C46H33N3O.CH5N/c47-28-35-16-7-9-18-38(35)37-26-41(39-19-10-8-17-36(39)29-48)46-42(27-37)44-40(20-11-21-43(44)50-46)32-22-24-34(25-23-32)45(33-14-5-2-6-15-33)49-30-31-12-3-1-4-13-31;1-2/h1-27,40,44-45,49H,30H2;2H2,1H3
InChIKeyZUXOWPSOEZOANA-UHFFFAOYSA-N
MW674.85 g/mol
LogP9.93
Rot. Bonds8

About 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine

2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine (PubChem CID 142342978) has the molecular formula C47H38N4O and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine.

Molecular Properties

Compound Name2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine
PubChem CID142342978
Molecular FormulaC47H38N4O
Molecular Weight674.85 g/mol
Exact Mass674.30
IUPAC Name2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine
SMILESCN.N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c2c(c1)C1C(=CC=CC1c1ccc(C(NCc3ccccc3)c3ccccc3)cc1)O2
InChIInChI=1S/C46H33N3O.CH5N/c47-28-35-16-7-9-18-38(35)37-26-41(39-19-10-8-17-36(39)29-48)46-42(27-37)44-40(20-11-21-43(44)50-46)32-22-24-34(25-23-32)45(33-14-5-2-6-15-33)49-30-31-12-3-1-4-13-31;1-2/h1-27,40,44-45,49H,30H2;2H2,1H3
InChIKeyZUXOWPSOEZOANA-UHFFFAOYSA-N
XLogP9.93
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
CID 143127111
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
CID 142093896
N-[[4-(aminomethyl)phenyl]methyl]-1,1-diphenylmethanamine;hydrochloride
CID 22051255
(2R,3R)-2-(benzylamino)-3-phenylbutanenitrile
CID 10755680
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
CID 124563961
3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile
CID 118686869
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
2-[amino(phenyl)methyl]-N-benzyl-6-methylcyclohexa-2,4-dien-1-amine
CID 118686683

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine?
The IUPAC name of 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine (CID 142342978) is 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine.
What is the SMILES notation for 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine?
The canonical SMILES for 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine is CN.N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c2c(c1)C1C(=CC=CC1c1ccc(C(NCc3ccccc3)c3ccccc3)cc1)O2.
What is the InChIKey of 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine?
The InChIKey is ZUXOWPSOEZOANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3O.CH5N/c47-28-35-16-7-9-18-38(35)37-26-41(39-19-10-8-17-36(39)29-48)46-42(27-37)44-40(20-11-21-43(44)50-46)32-22-24-34(25-23-32)45(33-14-5-2-6-15-33)49-30-31-12-3-1-4-13-31;1-2/h1-27,40,44-45,49H,30H2;2H2,1H3.
What are the key properties of 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine?
2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine has a molecular weight of 674.85 g/mol, XLogP of 9.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[(benzylamino)-phenylmethyl]phenyl]-4-(2-cyanophenyl)-9,9a-dihydrodibenzofuran-2-yl]benzonitrile;methanamine is sourced from PubChem (CID 142342978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).