1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine

C21H24N2 — CID 91477829

IUPAC1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine
SMILESCC1=CC(Nc2ccc(Nc3ccccc3)cc2)=CC(C)(C)C1
InChIInChI=1S/C21H24N2/c1-16-13-20(15-21(2,3)14-16)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-13,15,22-23H,14H2,1-3H3
InChIKeyATIOXZXUYWMVNV-UHFFFAOYSA-N
MW304.44 g/mol
LogP6.10
Rot. Bonds4

About 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine

1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine (PubChem CID 91477829) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine
PubChem CID91477829
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine
SMILESCC1=CC(Nc2ccc(Nc3ccccc3)cc2)=CC(C)(C)C1
InChIInChI=1S/C21H24N2/c1-16-13-20(15-21(2,3)14-16)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-13,15,22-23H,14H2,1-3H3
InChIKeyATIOXZXUYWMVNV-UHFFFAOYSA-N
XLogP6.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine (CID 91477829) is 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine is CC1=CC(Nc2ccc(Nc3ccccc3)cc2)=CC(C)(C)C1.
What is the InChIKey of 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine?
The InChIKey is ATIOXZXUYWMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-16-13-20(15-21(2,3)14-16)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-13,15,22-23H,14H2,1-3H3.
What are the key properties of 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine?
1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine has a molecular weight of 304.44 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-4-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)benzene-1,4-diamine is sourced from PubChem (CID 91477829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).