4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

C37H39N3 — CID 126703316

IUPAC4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCC(C)(c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1)C(C)N
InChIInChI=1S/C37H39N3/c1-5-37(4,29(3)38)30-18-22-34(23-19-30)40(32-14-10-7-11-15-32)36-26-24-35(25-27-36)39(31-12-8-6-9-13-31)33-20-16-28(2)17-21-33/h6-27,29H,5,38H2,1-4H3
InChIKeyLEOTYTZCIDNYKA-UHFFFAOYSA-N
MW525.74 g/mol
LogP9.95
Rot. Bonds9

About 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 126703316) has the molecular formula C37H39N3 and a molecular weight of 525.74 g/mol. Its IUPAC name is 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID126703316
Molecular FormulaC37H39N3
Molecular Weight525.74 g/mol
Exact Mass525.31
IUPAC Name4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCC(C)(c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1)C(C)N
InChIInChI=1S/C37H39N3/c1-5-37(4,29(3)38)30-18-22-34(23-19-30)40(32-14-10-7-11-15-32)36-26-24-35(25-27-36)39(31-12-8-6-9-13-31)33-20-16-28(2)17-21-33/h6-27,29H,5,38H2,1-4H3
InChIKeyLEOTYTZCIDNYKA-UHFFFAOYSA-N
XLogP9.95
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (CID 126703316) is 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is CCC(C)(c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1)C(C)N.
What is the InChIKey of 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is LEOTYTZCIDNYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3/c1-5-37(4,29(3)38)30-18-22-34(23-19-30)40(32-14-10-7-11-15-32)36-26-24-35(25-27-36)39(31-12-8-6-9-13-31)33-20-16-28(2)17-21-33/h6-27,29H,5,38H2,1-4H3.
What are the key properties of 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 525.74 g/mol, XLogP of 9.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2-amino-3-methylpentan-3-yl)phenyl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 126703316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).