4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline

C15H19BrIN — CID 114259615

IUPAC4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline
SMILESCC1=CC(C)CC(CNc2ccc(Br)c(I)c2)C1
InChIInChI=1S/C15H19BrIN/c1-10-5-11(2)7-12(6-10)9-18-13-3-4-14(16)15(17)8-13/h3-5,8,10,12,18H,6-7,9H2,1-2H3
InChIKeyLUJHURBZSBSRLF-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.46
Rot. Bonds3

About 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline

4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline (PubChem CID 114259615) has the molecular formula C15H19BrIN and a molecular weight of 420.13 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline
PubChem CID114259615
Molecular FormulaC15H19BrIN
Molecular Weight420.13 g/mol
Exact Mass418.97
IUPAC Name4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline
SMILESCC1=CC(C)CC(CNc2ccc(Br)c(I)c2)C1
InChIInChI=1S/C15H19BrIN/c1-10-5-11(2)7-12(6-10)9-18-13-3-4-14(16)15(17)8-13/h3-5,8,10,12,18H,6-7,9H2,1-2H3
InChIKeyLUJHURBZSBSRLF-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline?
The IUPAC name of 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline (CID 114259615) is 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline.
What is the SMILES notation for 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline?
The canonical SMILES for 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline is CC1=CC(C)CC(CNc2ccc(Br)c(I)c2)C1.
What is the InChIKey of 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline?
The InChIKey is LUJHURBZSBSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrIN/c1-10-5-11(2)7-12(6-10)9-18-13-3-4-14(16)15(17)8-13/h3-5,8,10,12,18H,6-7,9H2,1-2H3.
What are the key properties of 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline?
4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline has a molecular weight of 420.13 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 114259615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).