3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline

C14H21BrIN — CID 114261964

IUPAC3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C14H21BrIN/c1-4-10(3)8-11(5-2)17-12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,4-5,8H2,1-3H3
InChIKeyOYKVWVIDTREENI-UHFFFAOYSA-N
MW410.14 g/mol
LogP5.68
Rot. Bonds6

About 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline

3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline (PubChem CID 114261964) has the molecular formula C14H21BrIN and a molecular weight of 410.14 g/mol. Its IUPAC name is 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline
PubChem CID114261964
Molecular FormulaC14H21BrIN
Molecular Weight410.14 g/mol
Exact Mass408.99
IUPAC Name3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C14H21BrIN/c1-4-10(3)8-11(5-2)17-12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,4-5,8H2,1-3H3
InChIKeyOYKVWVIDTREENI-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.14
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline?
The IUPAC name of 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline (CID 114261964) is 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline.
What is the SMILES notation for 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline?
The canonical SMILES for 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline is CCC(C)CC(CC)Nc1ccc(I)c(Br)c1.
What is the InChIKey of 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline?
The InChIKey is OYKVWVIDTREENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrIN/c1-4-10(3)8-11(5-2)17-12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,4-5,8H2,1-3H3.
What are the key properties of 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline?
3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline has a molecular weight of 410.14 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline is sourced from PubChem (CID 114261964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).