1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine

C30H32N2O2 — CID 167083420

IUPAC1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine
SMILESCNC(N)(c1ccc(Oc2ccc(C)c(C)c2)cc1)c1ccc(Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H32N2O2/c1-20-6-12-28(18-22(20)3)33-26-14-8-24(9-15-26)30(31,32-5)25-10-16-27(17-11-25)34-29-13-7-21(2)23(4)19-29/h6-19,32H,31H2,1-5H3
InChIKeyWSHSSCNHMDGGFS-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.88
Rot. Bonds7

About 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine

1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine (PubChem CID 167083420) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine.

Molecular Properties

Compound Name1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine
PubChem CID167083420
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine
SMILESCNC(N)(c1ccc(Oc2ccc(C)c(C)c2)cc1)c1ccc(Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C30H32N2O2/c1-20-6-12-28(18-22(20)3)33-26-14-8-24(9-15-26)30(31,32-5)25-10-16-27(17-11-25)34-29-13-7-21(2)23(4)19-29/h6-19,32H,31H2,1-5H3
InChIKeyWSHSSCNHMDGGFS-UHFFFAOYSA-N
XLogP6.88
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine?
The IUPAC name of 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine (CID 167083420) is 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine.
What is the SMILES notation for 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine?
The canonical SMILES for 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine is CNC(N)(c1ccc(Oc2ccc(C)c(C)c2)cc1)c1ccc(Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine?
The InChIKey is WSHSSCNHMDGGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-20-6-12-28(18-22(20)3)33-26-14-8-24(9-15-26)30(31,32-5)25-10-16-27(17-11-25)34-29-13-7-21(2)23(4)19-29/h6-19,32H,31H2,1-5H3.
What are the key properties of 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine?
1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine has a molecular weight of 452.60 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(3,4-dimethylphenoxy)phenyl]-N'-methylmethanediamine is sourced from PubChem (CID 167083420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).