2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline

C51H51N3 — CID 19885835

IUPAC2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline
SMILESCCc1ccc(-c2cc(-c3ccc(CC)c(Cc4ccccc4)c3N)cc(-c3ccc(CC)c(Cc4ccccc4)c3N)c2)c(N)c1Cc1ccccc1
InChIInChI=1S/C51H51N3/c1-4-37-22-25-43(49(52)46(37)28-34-16-10-7-11-17-34)40-31-41(44-26-23-38(5-2)47(50(44)53)29-35-18-12-8-13-19-35)33-42(32-40)45-27-24-39(6-3)48(51(45)54)30-36-20-14-9-15-21-36/h7-27,31-33H,4-6,28-30,52-54H2,1-3H3
InChIKeyHYLYMORDVVEGPO-UHFFFAOYSA-N
MW705.99 g/mol
LogP11.89
Rot. Bonds12

About 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline

2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline (PubChem CID 19885835) has the molecular formula C51H51N3 and a molecular weight of 705.99 g/mol. Its IUPAC name is 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline.

Molecular Properties

Compound Name2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline
PubChem CID19885835
Molecular FormulaC51H51N3
Molecular Weight705.99 g/mol
Exact Mass705.41
IUPAC Name2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline
SMILESCCc1ccc(-c2cc(-c3ccc(CC)c(Cc4ccccc4)c3N)cc(-c3ccc(CC)c(Cc4ccccc4)c3N)c2)c(N)c1Cc1ccccc1
InChIInChI=1S/C51H51N3/c1-4-37-22-25-43(49(52)46(37)28-34-16-10-7-11-17-34)40-31-41(44-26-23-38(5-2)47(50(44)53)29-35-18-12-8-13-19-35)33-42(32-40)45-27-24-39(6-3)48(51(45)54)30-36-20-14-9-15-21-36/h7-27,31-33H,4-6,28-30,52-54H2,1-3H3
InChIKeyHYLYMORDVVEGPO-UHFFFAOYSA-N
XLogP11.89
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.99
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline?
The IUPAC name of 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline (CID 19885835) is 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline.
What is the SMILES notation for 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline?
The canonical SMILES for 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline is CCc1ccc(-c2cc(-c3ccc(CC)c(Cc4ccccc4)c3N)cc(-c3ccc(CC)c(Cc4ccccc4)c3N)c2)c(N)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline?
The InChIKey is HYLYMORDVVEGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N3/c1-4-37-22-25-43(49(52)46(37)28-34-16-10-7-11-17-34)40-31-41(44-26-23-38(5-2)47(50(44)53)29-35-18-12-8-13-19-35)33-42(32-40)45-27-24-39(6-3)48(51(45)54)30-36-20-14-9-15-21-36/h7-27,31-33H,4-6,28-30,52-54H2,1-3H3.
What are the key properties of 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline?
2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline has a molecular weight of 705.99 g/mol, XLogP of 11.89, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline is sourced from PubChem (CID 19885835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).