1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine

C32H36N4 — CID 130467285

IUPAC1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1(C)C(Nc2ccc(Nc3ccccc3)cc2)C(C)(C)C1Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H36N4/c1-31(2)29(35-27-19-15-25(16-20-27)33-23-11-7-5-8-12-23)32(3,4)30(31)36-28-21-17-26(18-22-28)34-24-13-9-6-10-14-24/h5-22,29-30,33-36H,1-4H3
InChIKeyDTHSTVRPPSAZBM-UHFFFAOYSA-N
MW476.67 g/mol
LogP8.50
Rot. Bonds8

About 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine

1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 130467285) has the molecular formula C32H36N4 and a molecular weight of 476.67 g/mol. Its IUPAC name is 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID130467285
Molecular FormulaC32H36N4
Molecular Weight476.67 g/mol
Exact Mass476.29
IUPAC Name1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1(C)C(Nc2ccc(Nc3ccccc3)cc2)C(C)(C)C1Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C32H36N4/c1-31(2)29(35-27-19-15-25(16-20-27)33-23-11-7-5-8-12-23)32(3,4)30(31)36-28-21-17-26(18-22-28)34-24-13-9-6-10-14-24/h5-22,29-30,33-36H,1-4H3
InChIKeyDTHSTVRPPSAZBM-UHFFFAOYSA-N
XLogP8.50
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,4-tetramethyl-1-N,3-N-diphenylcyclobutane-1,3-diamine
CID 518954
azane;N-phenylaniline
CID 67074378
hydrazine;N-phenylaniline
CID 159755629
4-N-(3,4-dimethylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 139604467
N-(2,2-dimethylcyclopropyl)aniline
CID 122457066
sodium;dimethylazanide;N-phenylaniline
CID 87793775
4-iodo-N-phenylaniline
CID 11471947
4-N-[4-(4-deuterioanilino)phenyl]-1-N-phenylbenzene-1,4-diamine
CID 130257356
4-N-(4-deuteriophenyl)-1-N-phenylbenzene-1,4-diamine
CID 130257526
2-methyloxirane;N-phenylaniline
CID 174992525
4-N-tert-butyl-1-N-phenylbenzene-1,4-diamine
CID 22245212
4-N-methoxy-1-N-phenylbenzene-1,4-diamine
CID 23137119

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine (CID 130467285) is 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine is CC1(C)C(Nc2ccc(Nc3ccccc3)cc2)C(C)(C)C1Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is DTHSTVRPPSAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4/c1-31(2)29(35-27-19-15-25(16-20-27)33-23-11-7-5-8-12-23)32(3,4)30(31)36-28-21-17-26(18-22-28)34-24-13-9-6-10-14-24/h5-22,29-30,33-36H,1-4H3.
What are the key properties of 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine?
1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 476.67 g/mol, XLogP of 8.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(4-anilinoanilino)-2,2,4,4-tetramethylcyclobutyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 130467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).