N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine

C13H17BrN2O3 — CID 104814761

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
SMILESCc1cc(Br)c(NC2CCCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9-7-11(14)12(8-13(9)16(17)18)15-10-3-2-5-19-6-4-10/h7-8,10,15H,2-6H2,1H3
InChIKeySUORBPJFZDLYKR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.65
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine

N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine (PubChem CID 104814761) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
PubChem CID104814761
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
SMILESCc1cc(Br)c(NC2CCCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-9-7-11(14)12(8-13(9)16(17)18)15-10-3-2-5-19-6-4-10/h7-8,10,15H,2-6H2,1H3
InChIKeySUORBPJFZDLYKR-UHFFFAOYSA-N
XLogP3.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.65
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

2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 104815010
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine (CID 104814761) is N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine is Cc1cc(Br)c(NC2CCCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine?
The InChIKey is SUORBPJFZDLYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9-7-11(14)12(8-13(9)16(17)18)15-10-3-2-5-19-6-4-10/h7-8,10,15H,2-6H2,1H3.
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine?
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine has a molecular weight of 329.19 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine is sourced from PubChem (CID 104814761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).