4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline

C56H60N8 — CID 70271319

IUPAC4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline
SMILESNc1ccc(C(CCC(CCC(c2ccc(N)cc2)c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C43H46N6.C13H14N2/c44-35-13-1-29(2-14-35)41(30-3-15-36(45)16-4-30)25-27-43(33-9-21-39(48)22-10-33,34-11-23-40(49)24-12-34)28-26-42(31-5-17-37(46)18-6-31)32-7-19-38(47)20-8-32;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-24,41-42H,25-28,44-49H2;1-8H,9,14-15H2
InChIKeyFJENKMWDBSOWQG-UHFFFAOYSA-N
MW845.15 g/mol
LogP11.13
Rot. Bonds14

About 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline

4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline (PubChem CID 70271319) has the molecular formula C56H60N8 and a molecular weight of 845.15 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline
PubChem CID70271319
Molecular FormulaC56H60N8
Molecular Weight845.15 g/mol
Exact Mass844.49
IUPAC Name4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline
SMILESNc1ccc(C(CCC(CCC(c2ccc(N)cc2)c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C43H46N6.C13H14N2/c44-35-13-1-29(2-14-35)41(30-3-15-36(45)16-4-30)25-27-43(33-9-21-39(48)22-10-33,34-11-23-40(49)24-12-34)28-26-42(31-5-17-37(46)18-6-31)32-7-19-38(47)20-8-32;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-24,41-42H,25-28,44-49H2;1-8H,9,14-15H2
InChIKeyFJENKMWDBSOWQG-UHFFFAOYSA-N
XLogP11.13
TPSA208.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.15
LogP ≤ 511.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]butyl]phenyl]ethyl]aniline
CID 139903306
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]pentan-2-yl]phenyl]methyl]aniline
CID 22315966
4-[2-(4-aminophenyl)-1,3-diphenylpropan-2-yl]aniline
CID 23349378
4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
CID 142669911
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]hexan-2-yl]phenyl]methyl]aniline
CID 22316027
4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
CID 142669913

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline (CID 70271319) is 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline is Nc1ccc(C(CCC(CCC(c2ccc(N)cc2)c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline?
The InChIKey is FJENKMWDBSOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6.C13H14N2/c44-35-13-1-29(2-14-35)41(30-3-15-36(45)16-4-30)25-27-43(33-9-21-39(48)22-10-33,34-11-23-40(49)24-12-34)28-26-42(31-5-17-37(46)18-6-31)32-7-19-38(47)20-8-32;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-24,41-42H,25-28,44-49H2;1-8H,9,14-15H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline?
4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline has a molecular weight of 845.15 g/mol, XLogP of 11.13, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;4-[1,4,4,7,7-pentakis(4-aminophenyl)heptyl]aniline is sourced from PubChem (CID 70271319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).