3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine

C25H29FN2O — CID 155774449

IUPAC3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCOC[C@H](Cc1ccc(C)cc1)Nc1c(F)cccc1NCc1ccc(C)cc1
InChIInChI=1S/C25H29FN2O/c1-18-7-11-20(12-8-18)15-22(17-29-3)28-25-23(26)5-4-6-24(25)27-16-21-13-9-19(2)10-14-21/h4-14,22,27-28H,15-17H2,1-3H3/t22-/m0/s1
InChIKeyVHIUKQSLTSSXHB-QFIPXVFZSA-N
MW392.52 g/mol
LogP5.72
Rot. Bonds9

About 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine

3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 155774449) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID155774449
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCOC[C@H](Cc1ccc(C)cc1)Nc1c(F)cccc1NCc1ccc(C)cc1
InChIInChI=1S/C25H29FN2O/c1-18-7-11-20(12-8-18)15-22(17-29-3)28-25-23(26)5-4-6-24(25)27-16-21-13-9-19(2)10-14-21/h4-14,22,27-28H,15-17H2,1-3H3/t22-/m0/s1
InChIKeyVHIUKQSLTSSXHB-QFIPXVFZSA-N
XLogP5.72
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (CID 155774449) is 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is COC[C@H](Cc1ccc(C)cc1)Nc1c(F)cccc1NCc1ccc(C)cc1.
What is the InChIKey of 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is VHIUKQSLTSSXHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-18-7-11-20(12-8-18)15-22(17-29-3)28-25-23(26)5-4-6-24(25)27-16-21-13-9-19(2)10-14-21/h4-14,22,27-28H,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 392.52 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 155774449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).