4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine

C29H32N4 — CID 129234717

IUPAC4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
SMILESCC(CC(C)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H32N4/c1-22(30-26-13-17-28(18-14-26)32-24-9-5-3-6-10-24)21-23(2)31-27-15-19-29(20-16-27)33-25-11-7-4-8-12-25/h3-20,22-23,30-33H,21H2,1-2H3
InChIKeyUBAGQMGALFKJJU-UHFFFAOYSA-N
MW436.60 g/mol
LogP7.86
Rot. Bonds10

About 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine

4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine (PubChem CID 129234717) has the molecular formula C29H32N4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
PubChem CID129234717
Molecular FormulaC29H32N4
Molecular Weight436.60 g/mol
Exact Mass436.26
IUPAC Name4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
SMILESCC(CC(C)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H32N4/c1-22(30-26-13-17-28(18-14-26)32-24-9-5-3-6-10-24)21-23(2)31-27-15-19-29(20-16-27)33-25-11-7-4-8-12-25/h3-20,22-23,30-33H,21H2,1-2H3
InChIKeyUBAGQMGALFKJJU-UHFFFAOYSA-N
XLogP7.86
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 57.86
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

4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
4-N-phenylpentane-2,4-diamine
CID 156531414
4-N-(5-methylheptan-3-yl)-1-N-phenylbenzene-1,4-diamine
CID 19781413
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
2-N-[(2S)-4-methylpentan-2-yl]-1-N-phenylbenzene-1,2-diamine
CID 95479757
3-N-butan-2-yl-1-N-phenylbenzene-1,3-diamine
CID 70460627
4-N-(1-aminopropyl)-1-N-phenylbenzene-1,4-diamine
CID 66809670
4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 145341199
4-N-(4-methylpentan-2-yl)-1-N-[4-[4-[4-(4-methylpentan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570875
1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine;4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-octan-2-yl-1-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 160998054
N-phenyl-4-(1-phenylethyl)aniline
CID 3017553
4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
CID 22119349

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine (CID 129234717) is 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine is CC(CC(C)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine?
The InChIKey is UBAGQMGALFKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4/c1-22(30-26-13-17-28(18-14-26)32-24-9-5-3-6-10-24)21-23(2)31-27-15-19-29(20-16-27)33-25-11-7-4-8-12-25/h3-20,22-23,30-33H,21H2,1-2H3.
What are the key properties of 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine?
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine has a molecular weight of 436.60 g/mol, XLogP of 7.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 129234717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).