N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine

C13H20BrN3O2 — CID 79662177

IUPACN'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-4-16(9-13(2,3)8-15)11-6-5-10(14)7-12(11)17(18)19/h5-7H,4,8-9,15H2,1-3H3
InChIKeyHNMMIIPPWSRHEY-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.17
Rot. Bonds6

About N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine

N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine (PubChem CID 79662177) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
PubChem CID79662177
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC NameN'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O2/c1-4-16(9-13(2,3)8-15)11-6-5-10(14)7-12(11)17(18)19/h5-7H,4,8-9,15H2,1-3H3
InChIKeyHNMMIIPPWSRHEY-UHFFFAOYSA-N
XLogP3.17
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661125
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine (CID 79662177) is N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine is CCN(CC(C)(C)CN)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The InChIKey is HNMMIIPPWSRHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-4-16(9-13(2,3)8-15)11-6-5-10(14)7-12(11)17(18)19/h5-7H,4,8-9,15H2,1-3H3.
What are the key properties of N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine has a molecular weight of 330.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79662177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).