N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine

C18H24Br2N2O — CID 141103655

IUPACN'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCCNC1C=CC=CC1
InChIInChI=1S/C18H24Br2N2O/c1-2-23-18-14(11-15(19)12-17(18)20)13-21-9-6-10-22-16-7-4-3-5-8-16/h3-5,7,11-12,16,21-22H,2,6,8-10,13H2,1H3
InChIKeyXPUZSFUISHTSGA-UHFFFAOYSA-N
MW444.21 g/mol
LogP4.56
Rot. Bonds9

About N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine

N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 141103655) has the molecular formula C18H24Br2N2O and a molecular weight of 444.21 g/mol. Its IUPAC name is N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID141103655
Molecular FormulaC18H24Br2N2O
Molecular Weight444.21 g/mol
Exact Mass442.03
IUPAC NameN'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCOc1c(Br)cc(Br)cc1CNCCCNC1C=CC=CC1
InChIInChI=1S/C18H24Br2N2O/c1-2-23-18-14(11-15(19)12-17(18)20)13-21-9-6-10-22-16-7-4-3-5-8-16/h3-5,7,11-12,16,21-22H,2,6,8-10,13H2,1H3
InChIKeyXPUZSFUISHTSGA-UHFFFAOYSA-N
XLogP4.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
N-[(3,5-dibromo-2-propoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 29224940
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2-[3-[(3,5-dibromo-2-propoxyphenyl)methylamino]propylamino]ethanol
CID 29241687
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine (CID 141103655) is N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine is CCOc1c(Br)cc(Br)cc1CNCCCNC1C=CC=CC1.
What is the InChIKey of N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is XPUZSFUISHTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2N2O/c1-2-23-18-14(11-15(19)12-17(18)20)13-21-9-6-10-22-16-7-4-3-5-8-16/h3-5,7,11-12,16,21-22H,2,6,8-10,13H2,1H3.
What are the key properties of N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine?
N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 444.21 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexa-2,4-dien-1-yl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 141103655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).