4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline

C24H26FN3 — CID 143670957

IUPAC4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)CN)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN3/c1-24(2,16-27)23(17-6-4-3-5-7-17)18-8-13-22(19(14-18)15-26)28-21-11-9-20(25)10-12-21/h3-15,23,26,28H,16,27H2,1-2H3/b26-15+
InChIKeyPUGXVLAZGJOMIK-CVKSISIWSA-N
MW375.49 g/mol
LogP5.68
Rot. Bonds7

About 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline

4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline (PubChem CID 143670957) has the molecular formula C24H26FN3 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
PubChem CID143670957
Molecular FormulaC24H26FN3
Molecular Weight375.49 g/mol
Exact Mass375.21
IUPAC Name4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)CN)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C24H26FN3/c1-24(2,16-27)23(17-6-4-3-5-7-17)18-8-13-22(19(14-18)15-26)28-21-11-9-20(25)10-12-21/h3-15,23,26,28H,16,27H2,1-2H3/b26-15+
InChIKeyPUGXVLAZGJOMIK-CVKSISIWSA-N
XLogP5.68
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179
4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 59251078
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
4-[2-amino-1-(3-methoxyphenyl)propoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 123639319
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
5-ethyl-N-(4-fluorophenyl)-2-methanimidoyl-4-prop-1-en-2-ylaniline
CID 144586602

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline?
The IUPAC name of 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline (CID 143670957) is 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline.
What is the SMILES notation for 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline?
The canonical SMILES for 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline is [H]/N=C/c1cc(C(c2ccccc2)C(C)(C)CN)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline?
The InChIKey is PUGXVLAZGJOMIK-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26FN3/c1-24(2,16-27)23(17-6-4-3-5-7-17)18-8-13-22(19(14-18)15-26)28-21-11-9-20(25)10-12-21/h3-15,23,26,28H,16,27H2,1-2H3/b26-15+.
What are the key properties of 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline?
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline has a molecular weight of 375.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline is sourced from PubChem (CID 143670957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).