1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine

C13H19BrN2O2 — CID 65342234

IUPAC1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1cc(Br)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)12(15-4)8-9-7-10(14)5-6-11(9)16(17)18/h5-7,12,15H,8H2,1-4H3
InChIKeyQJZYDVLKMTVFCS-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.53
Rot. Bonds4

About 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine

1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine (PubChem CID 65342234) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
PubChem CID65342234
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1cc(Br)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)12(15-4)8-9-7-10(14)5-6-11(9)16(17)18/h5-7,12,15H,8H2,1-4H3
InChIKeyQJZYDVLKMTVFCS-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
1-(5-fluoro-2-nitrophenyl)-N,4,4-trimethylpentan-3-amine
CID 54891057
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113352179
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine (CID 65342234) is 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine is CNC(Cc1cc(Br)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
The InChIKey is QJZYDVLKMTVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,3)12(15-4)8-9-7-10(14)5-6-11(9)16(17)18/h5-7,12,15H,8H2,1-4H3.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine?
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine has a molecular weight of 315.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 65342234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).