4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline

C45H62N2 — CID 22921018

IUPAC4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
SMILESCCCCCCc1cc(Cc2ccc(CCCCCCCc3ccc(Cc4ccc(N)c(CCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C45H62N2/c1-3-5-7-14-18-42-34-40(28-30-44(42)46)32-38-24-20-36(21-25-38)16-12-10-9-11-13-17-37-22-26-39(27-23-37)33-41-29-31-45(47)43(35-41)19-15-8-6-4-2/h20-31,34-35H,3-19,32-33,46-47H2,1-2H3
InChIKeySEAPFPPKHJWOFJ-UHFFFAOYSA-N
MW631.01 g/mol
LogP12.01
Rot. Bonds22

About 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline

4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline (PubChem CID 22921018) has the molecular formula C45H62N2 and a molecular weight of 631.01 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline.

Molecular Properties

Compound Name4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
PubChem CID22921018
Molecular FormulaC45H62N2
Molecular Weight631.01 g/mol
Exact Mass630.49
IUPAC Name4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
SMILESCCCCCCc1cc(Cc2ccc(CCCCCCCc3ccc(Cc4ccc(N)c(CCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C45H62N2/c1-3-5-7-14-18-42-34-40(28-30-44(42)46)32-38-24-20-36(21-25-38)16-12-10-9-11-13-17-37-22-26-39(27-23-37)33-41-29-31-45(47)43(35-41)19-15-8-6-4-2/h20-31,34-35H,3-19,32-33,46-47H2,1-2H3
InChIKeySEAPFPPKHJWOFJ-UHFFFAOYSA-N
XLogP12.01
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
CID 22921098
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
CID 22920948
4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
CID 22919371
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-hexylphenyl]methyl]-2-hexylphenyl]methyl]phenyl]methyl]aniline
CID 22919860
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-3-octylphenyl]methyl]phenyl]methyl]phenyl]methyl]-2-octylphenyl]methyl]aniline
CID 22919852
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline?
The IUPAC name of 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline (CID 22921018) is 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline.
What is the SMILES notation for 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline?
The canonical SMILES for 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline is CCCCCCc1cc(Cc2ccc(CCCCCCCc3ccc(Cc4ccc(N)c(CCCCCC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline?
The InChIKey is SEAPFPPKHJWOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N2/c1-3-5-7-14-18-42-34-40(28-30-44(42)46)32-38-24-20-36(21-25-38)16-12-10-9-11-13-17-37-22-26-39(27-23-37)33-41-29-31-45(47)43(35-41)19-15-8-6-4-2/h20-31,34-35H,3-19,32-33,46-47H2,1-2H3.
What are the key properties of 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline?
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline has a molecular weight of 631.01 g/mol, XLogP of 12.01, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline is sourced from PubChem (CID 22921018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).