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

C26H29F3N2O — CID 155774529

IUPAC1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCOC[C@H](Cc1ccc(C)cc1)Nc1ccc(C(F)(F)F)cc1NCc1ccc(C)cc1
InChIInChI=1S/C26H29F3N2O/c1-18-4-8-20(9-5-18)14-23(17-32-3)31-24-13-12-22(26(27,28)29)15-25(24)30-16-21-10-6-19(2)7-11-21/h4-13,15,23,30-31H,14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyBSOXVYLRNKSADL-QHCPKHFHSA-N
MW442.53 g/mol
LogP6.60
Rot. Bonds9

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

1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 155774529) has the molecular formula C26H29F3N2O and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID155774529
Molecular FormulaC26H29F3N2O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCOC[C@H](Cc1ccc(C)cc1)Nc1ccc(C(F)(F)F)cc1NCc1ccc(C)cc1
InChIInChI=1S/C26H29F3N2O/c1-18-4-8-20(9-5-18)14-23(17-32-3)31-24-13-12-22(26(27,28)29)15-25(24)30-16-21-10-6-19(2)7-11-21/h4-13,15,23,30-31H,14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyBSOXVYLRNKSADL-QHCPKHFHSA-N
XLogP6.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 155774529) is 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is COC[C@H](Cc1ccc(C)cc1)Nc1ccc(C(F)(F)F)cc1NCc1ccc(C)cc1.
What is the InChIKey of 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is BSOXVYLRNKSADL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F3N2O/c1-18-4-8-20(9-5-18)14-23(17-32-3)31-24-13-12-22(26(27,28)29)15-25(24)30-16-21-10-6-19(2)7-11-21/h4-13,15,23,30-31H,14,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 442.53 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-2-N-[(4-methylphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 155774529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).