4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine

C27H30N4 — CID 145341199

IUPAC4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)Nc1ccc(Nc2ccccc2)cc1.Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C15H18N2.C12H12N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h3-12,16-17H,1-2H3;1-9,14H,13H2
InChIKeyKHINMXCFOHQKEU-UHFFFAOYSA-N
MW410.57 g/mol
LogP7.26
Rot. Bonds6

About 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine

4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 145341199) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
PubChem CID145341199
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)Nc1ccc(Nc2ccccc2)cc1.Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C15H18N2.C12H12N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h3-12,16-17H,1-2H3;1-9,14H,13H2
InChIKeyKHINMXCFOHQKEU-UHFFFAOYSA-N
XLogP7.26
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(1R)-1-phenylethyl]benzene-1,4-diamine
CID 28902579
4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine
CID 143284879
3-[4-(4-aminophenyl)phenyl]-N-propan-2-ylaniline
CID 173380054
cumene;N-phenylaniline
CID 22645781
4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670
hydrazine;N-phenylaniline
CID 159755629
4-benzyl-N-propan-2-ylaniline
CID 22888879
4-N-(4-anilinophenyl)benzene-1,2,4-triamine
CID 57184309
N-phenyl-4-(1-phenylethyl)aniline
CID 3017553
4-N-(3-methylphenyl)benzene-1,4-diamine
CID 4764078

Frequently Asked Questions

What is the IUPAC name of 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine (CID 145341199) is 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine is CC(C)Nc1ccc(Nc2ccccc2)cc1.Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is KHINMXCFOHQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C12H12N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h3-12,16-17H,1-2H3;1-9,14H,13H2.
What are the key properties of 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine?
4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 410.57 g/mol, XLogP of 7.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 145341199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).