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

C15H19Br2N — CID 103276270

IUPAC2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2ccc(Br)cc2Br)C1
InChIInChI=1S/C15H19Br2N/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(16)8-14(15)17/h3-5,8,10,12,18H,6-7,9H2,1-2H3
InChIKeyMHCGFQAVDBLIJX-UHFFFAOYSA-N
MW373.13 g/mol
LogP5.62
Rot. Bonds3

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

2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (PubChem CID 103276270) has the molecular formula C15H19Br2N and a molecular weight of 373.13 g/mol. Its IUPAC name is 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
PubChem CID103276270
Molecular FormulaC15H19Br2N
Molecular Weight373.13 g/mol
Exact Mass370.99
IUPAC Name2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2ccc(Br)cc2Br)C1
InChIInChI=1S/C15H19Br2N/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(16)8-14(15)17/h3-5,8,10,12,18H,6-7,9H2,1-2H3
InChIKeyMHCGFQAVDBLIJX-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.13
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276449
4-bromo-2,6-dichloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276167
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3-difluoroaniline
CID 103276631
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
CID 103276720
5-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxyaniline
CID 103276003
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2-methoxyethyl)aniline
CID 103277161
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103277023
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-6-fluoropyridin-2-amine
CID 103277143
N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
CID 103276401
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1H-indol-5-amine
CID 103276099
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-pyrrol-1-ylaniline
CID 103276432

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (CID 103276270) is 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is CC1=CC(C)CC(CNc2ccc(Br)cc2Br)C1.
What is the InChIKey of 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The InChIKey is MHCGFQAVDBLIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N/c1-10-5-11(2)7-12(6-10)9-18-15-4-3-13(16)8-14(15)17/h3-5,8,10,12,18H,6-7,9H2,1-2H3.
What are the key properties of 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline has a molecular weight of 373.13 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is sourced from PubChem (CID 103276270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).