4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline

C15H18BrCl2N — CID 103276167

IUPAC4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C15H18BrCl2N/c1-9-3-10(2)5-11(4-9)8-19-15-13(17)6-12(16)7-14(15)18/h3,6-7,9,11,19H,4-5,8H2,1-2H3
InChIKeyKBDIFIZZPDYWMW-UHFFFAOYSA-N
MW363.13 g/mol
LogP6.16
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline

4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (PubChem CID 103276167) has the molecular formula C15H18BrCl2N and a molecular weight of 363.13 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
PubChem CID103276167
Molecular FormulaC15H18BrCl2N
Molecular Weight363.13 g/mol
Exact Mass361.00
IUPAC Name4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C15H18BrCl2N/c1-9-3-10(2)5-11(4-9)8-19-15-13(17)6-12(16)7-14(15)18/h3,6-7,9,11,19H,4-5,8H2,1-2H3
InChIKeyKBDIFIZZPDYWMW-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.13
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (CID 103276167) is 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is CC1=CC(C)CC(CNc2c(Cl)cc(Br)cc2Cl)C1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The InChIKey is KBDIFIZZPDYWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2N/c1-9-3-10(2)5-11(4-9)8-19-15-13(17)6-12(16)7-14(15)18/h3,6-7,9,11,19H,4-5,8H2,1-2H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline has a molecular weight of 363.13 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is sourced from PubChem (CID 103276167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).