1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine

C31H43N3 — CID 178132403

IUPAC1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(NC(C)CC(C)C)cc2)c2ccc(NC(C)CC(C)C)cc2)cc1
InChIInChI=1S/C31H43N3/c1-22(2)20-25(6)32-27-10-16-30(17-11-27)34(29-14-8-24(5)9-15-29)31-18-12-28(13-19-31)33-26(7)21-23(3)4/h8-19,22-23,25-26,32-33H,20-21H2,1-7H3
InChIKeyYLBLZFSUVBFDHN-UHFFFAOYSA-N
MW457.71 g/mol
LogP9.16
Rot. Bonds11

About 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine

1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 178132403) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
PubChem CID178132403
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(NC(C)CC(C)C)cc2)c2ccc(NC(C)CC(C)C)cc2)cc1
InChIInChI=1S/C31H43N3/c1-22(2)20-25(6)32-27-10-16-30(17-11-27)34(29-14-8-24(5)9-15-29)31-18-12-28(13-19-31)33-26(7)21-23(3)4/h8-19,22-23,25-26,32-33H,20-21H2,1-7H3
InChIKeyYLBLZFSUVBFDHN-UHFFFAOYSA-N
XLogP9.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine (CID 178132403) is 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine is Cc1ccc(N(c2ccc(NC(C)CC(C)C)cc2)c2ccc(NC(C)CC(C)C)cc2)cc1.
What is the InChIKey of 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is YLBLZFSUVBFDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-22(2)20-25(6)32-27-10-16-30(17-11-27)34(29-14-8-24(5)9-15-29)31-18-12-28(13-19-31)33-26(7)21-23(3)4/h8-19,22-23,25-26,32-33H,20-21H2,1-7H3.
What are the key properties of 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine?
1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 457.71 g/mol, XLogP of 9.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 178132403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).