N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

C12H18BrN3O2 — CID 79660873

IUPACN'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC(C)(C)CN)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O2/c1-12(2,7-14)8-15(3)11-6-9(13)4-5-10(11)16(17)18/h4-6H,7-8,14H2,1-3H3
InChIKeyFJNNTUJVAZXFOE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.78
Rot. Bonds5

About N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine

N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79660873) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79660873
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC(C)(C)CN)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O2/c1-12(2,7-14)8-15(3)11-6-9(13)4-5-10(11)16(17)18/h4-6H,7-8,14H2,1-3H3
InChIKeyFJNNTUJVAZXFOE-UHFFFAOYSA-N
XLogP2.78
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.78
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'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79653230
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
N-(3-amino-2,2-dimethylpropyl)-3-bromo-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119991390
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 133368508
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine (CID 79660873) is N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is CN(CC(C)(C)CN)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is FJNNTUJVAZXFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,7-14)8-15(3)11-6-9(13)4-5-10(11)16(17)18/h4-6H,7-8,14H2,1-3H3.
What are the key properties of N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine?
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 316.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79660873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).