1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine

C30H32N2 — CID 20761234

IUPAC1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
SMILESCCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C30H32N2/c1-5-31(6-2)29-8-7-9-30(22-29)32(27-18-12-24(4)13-19-27)28-20-16-26(17-21-28)25-14-10-23(3)11-15-25/h7-22H,5-6H2,1-4H3
InChIKeyHIOSKZHFJSQRQR-UHFFFAOYSA-N
MW420.60 g/mol
LogP8.29
Rot. Bonds7

About 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine

1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 20761234) has the molecular formula C30H32N2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
PubChem CID20761234
Molecular FormulaC30H32N2
Molecular Weight420.60 g/mol
Exact Mass420.26
IUPAC Name1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
SMILESCCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C30H32N2/c1-5-31(6-2)29-8-7-9-30(22-29)32(27-18-12-24(4)13-19-27)28-20-16-26(17-21-28)25-14-10-23(3)11-15-25/h7-22H,5-6H2,1-4H3
InChIKeyHIOSKZHFJSQRQR-UHFFFAOYSA-N
XLogP8.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine (CID 20761234) is 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine is CCN(CC)c1cccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C)cc3)cc2)c1.
What is the InChIKey of 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine?
The InChIKey is HIOSKZHFJSQRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2/c1-5-31(6-2)29-8-7-9-30(22-29)32(27-18-12-24(4)13-19-27)28-20-16-26(17-21-28)25-14-10-23(3)11-15-25/h7-22H,5-6H2,1-4H3.
What are the key properties of 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine?
1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 420.60 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 20761234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).