2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline

C29H27N3 — CID 145028124

IUPAC2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline
SMILES[H]/N=C/c1ccc(/C(C)=C/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1N
InChIInChI=1S/C29H27N3/c1-22(23-17-18-24(20-30)28(31)19-23)21-32-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,30,32H,31H2,1H3/b22-21+,30-20+
InChIKeyUASRMQPQMSPWKB-LYOREBAXSA-N
MW417.56 g/mol
LogP6.21
Rot. Bonds7

About 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline

2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline (PubChem CID 145028124) has the molecular formula C29H27N3 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline.

Molecular Properties

Compound Name2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline
PubChem CID145028124
Molecular FormulaC29H27N3
Molecular Weight417.56 g/mol
Exact Mass417.22
IUPAC Name2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline
SMILES[H]/N=C/c1ccc(/C(C)=C/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1N
InChIInChI=1S/C29H27N3/c1-22(23-17-18-24(20-30)28(31)19-23)21-32-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,30,32H,31H2,1H3/b22-21+,30-20+
InChIKeyUASRMQPQMSPWKB-LYOREBAXSA-N
XLogP6.21
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-5-(1-tritylpyrazol-4-yl)aniline
CID 166841959
(3-amino-4-methanimidoylphenyl)-morpholin-4-ylmethanone
CID 144998391
2-methanimidoyl-5-propylaniline
CID 143067906
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
3-(3-amino-4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 130439706
3-methanimidoyl-4-[3-(trifluoromethyl)anilino]benzoic acid
CID 91425564
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
[2-methyl-5-[(2E)-penta-2,4-dien-2-yl]phenyl]methanimine
CID 143605235
[3-amino-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 10849266
5-methanimidoyl-2-(trifluoromethyl)pyridin-4-amine
CID 167506610
5-amino-4-methanimidoyl-2-methylphenol
CID 164586972
4-methanimidoylbenzene-1,3-diol;N-methylaniline
CID 135641187

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline?
The IUPAC name of 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline (CID 145028124) is 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline.
What is the SMILES notation for 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline?
The canonical SMILES for 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline is [H]/N=C/c1ccc(/C(C)=C/NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1N.
What is the InChIKey of 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline?
The InChIKey is UASRMQPQMSPWKB-LYOREBAXSA-N. The full InChI is InChI=1S/C29H27N3/c1-22(23-17-18-24(20-30)28(31)19-23)21-32-29(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,30,32H,31H2,1H3/b22-21+,30-20+.
What are the key properties of 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline?
2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline has a molecular weight of 417.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-[(E)-1-(tritylamino)prop-1-en-2-yl]aniline is sourced from PubChem (CID 145028124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).