N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

C20H26BrN3O3 — CID 23766334

IUPACN'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(Cc2ccc(Br)cc2)CC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26BrN3O3/c1-20(2,13-22)14-23(11-15-4-7-17(21)8-5-15)12-16-6-9-19(27-3)18(10-16)24(25)26/h4-10H,11-14,22H2,1-3H3
InChIKeyVLGDRPJYQYSYTD-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.35
Rot. Bonds9

About N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 23766334) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID23766334
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC NameN'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(Cc2ccc(Br)cc2)CC(C)(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26BrN3O3/c1-20(2,13-22)14-23(11-15-4-7-17(21)8-5-15)12-16-6-9-19(27-3)18(10-16)24(25)26/h4-10H,11-14,22H2,1-3H3
InChIKeyVLGDRPJYQYSYTD-UHFFFAOYSA-N
XLogP4.35
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23877736
N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 23989704
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (CID 23766334) is N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is COc1ccc(CN(Cc2ccc(Br)cc2)CC(C)(C)CN)cc1[N+](=O)[O-].
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is VLGDRPJYQYSYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-20(2,13-22)14-23(11-15-4-7-17(21)8-5-15)12-16-6-9-19(27-3)18(10-16)24(25)26/h4-10H,11-14,22H2,1-3H3.
What are the key properties of N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 436.35 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23766334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).