4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine

C27H30N2 — CID 143983599

IUPAC4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine
SMILESC=C/C(=C\C)c1ccc(N(c2cc(C)cc(C)c2)c2ccc(NC)c(C)c2)cc1
InChIInChI=1S/C27H30N2/c1-7-22(8-2)23-9-11-24(12-10-23)29(26-16-19(3)15-20(4)17-26)25-13-14-27(28-6)21(5)18-25/h7-18,28H,1H2,2-6H3/b22-8+
InChIKeyHNMAPVRIUVINKR-GZIVZEMBSA-N
MW382.55 g/mol
LogP7.71
Rot. Bonds6

About 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine

4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine (PubChem CID 143983599) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine
PubChem CID143983599
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Name4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine
SMILESC=C/C(=C\C)c1ccc(N(c2cc(C)cc(C)c2)c2ccc(NC)c(C)c2)cc1
InChIInChI=1S/C27H30N2/c1-7-22(8-2)23-9-11-24(12-10-23)29(26-16-19(3)15-20(4)17-26)25-13-14-27(28-6)21(5)18-25/h7-18,28H,1H2,2-6H3/b22-8+
InChIKeyHNMAPVRIUVINKR-GZIVZEMBSA-N
XLogP7.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine (CID 143983599) is 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine is C=C/C(=C\C)c1ccc(N(c2cc(C)cc(C)c2)c2ccc(NC)c(C)c2)cc1.
What is the InChIKey of 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine?
The InChIKey is HNMAPVRIUVINKR-GZIVZEMBSA-N. The full InChI is InChI=1S/C27H30N2/c1-7-22(8-2)23-9-11-24(12-10-23)29(26-16-19(3)15-20(4)17-26)25-13-14-27(28-6)21(5)18-25/h7-18,28H,1H2,2-6H3/b22-8+.
What are the key properties of 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine?
4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine has a molecular weight of 382.55 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dimethylphenyl)-1-N,2-dimethyl-4-N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 143983599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).