5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline

C25H36I2N2 — CID 87555717

IUPAC5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline
SMILESCCCc1c(Cc2cc(N)c(I)c(CCC)c2CCC)cc(N)c(I)c1CCC
InChIInChI=1S/C25H36I2N2/c1-5-9-18-16(14-22(28)24(26)20(18)11-7-3)13-17-15-23(29)25(27)21(12-8-4)19(17)10-6-2/h14-15H,5-13,28-29H2,1-4H3
InChIKeyNFDYKBUAWFBFKQ-UHFFFAOYSA-N
MW618.39 g/mol
LogP7.46
Rot. Bonds10

About 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline

5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline (PubChem CID 87555717) has the molecular formula C25H36I2N2 and a molecular weight of 618.39 g/mol. Its IUPAC name is 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline.

Molecular Properties

Compound Name5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline
PubChem CID87555717
Molecular FormulaC25H36I2N2
Molecular Weight618.39 g/mol
Exact Mass618.10
IUPAC Name5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline
SMILESCCCc1c(Cc2cc(N)c(I)c(CCC)c2CCC)cc(N)c(I)c1CCC
InChIInChI=1S/C25H36I2N2/c1-5-9-18-16(14-22(28)24(26)20(18)11-7-3)13-17-15-23(29)25(27)21(12-8-4)19(17)10-6-2/h14-15H,5-13,28-29H2,1-4H3
InChIKeyNFDYKBUAWFBFKQ-UHFFFAOYSA-N
XLogP7.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.39
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline?
The IUPAC name of 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline (CID 87555717) is 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline.
What is the SMILES notation for 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline?
The canonical SMILES for 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline is CCCc1c(Cc2cc(N)c(I)c(CCC)c2CCC)cc(N)c(I)c1CCC.
What is the InChIKey of 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline?
The InChIKey is NFDYKBUAWFBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36I2N2/c1-5-9-18-16(14-22(28)24(26)20(18)11-7-3)13-17-15-23(29)25(27)21(12-8-4)19(17)10-6-2/h14-15H,5-13,28-29H2,1-4H3.
What are the key properties of 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline?
5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline has a molecular weight of 618.39 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-4-iodo-2,3-dipropylphenyl)methyl]-2-iodo-3,4-dipropylaniline is sourced from PubChem (CID 87555717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).