N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

C22H30BrN3O5 — CID 23877736

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(C)(C)CN)cc1Br
InChIInChI=1S/C22H30BrN3O5/c1-22(2,13-24)14-25(11-15-6-7-19(29-3)17(23)8-15)12-16-9-20(30-4)21(31-5)10-18(16)26(27)28/h6-10H,11-14,24H2,1-5H3
InChIKeyKJLKWTONHHCRSH-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.37
Rot. Bonds11

About N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine

N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 23877736) has the molecular formula C22H30BrN3O5 and a molecular weight of 496.40 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID23877736
Molecular FormulaC22H30BrN3O5
Molecular Weight496.40 g/mol
Exact Mass495.14
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
SMILESCOc1ccc(CN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(C)(C)CN)cc1Br
InChIInChI=1S/C22H30BrN3O5/c1-22(2,13-24)14-25(11-15-6-7-19(29-3)17(23)8-15)12-16-9-20(30-4)21(31-5)10-18(16)26(27)28/h6-10H,11-14,24H2,1-5H3
InChIKeyKJLKWTONHHCRSH-UHFFFAOYSA-N
XLogP4.37
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 23989704
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 79653090
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23851495
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
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-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine (CID 23877736) is N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is COc1ccc(CN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC(C)(C)CN)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is KJLKWTONHHCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O5/c1-22(2,13-24)14-25(11-15-6-7-19(29-3)17(23)8-15)12-16-9-20(30-4)21(31-5)10-18(16)26(27)28/h6-10H,11-14,24H2,1-5H3.
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine?
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 496.40 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23877736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).