N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine

C15H22BrN3O2 — CID 65073262

IUPACN-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)18-8-3-4-13(7-9-18)17-14-6-5-12(16)10-15(14)19(20)21/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3
InChIKeyOYFIRHKJZUDFBR-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.03
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine

N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine (PubChem CID 65073262) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
PubChem CID65073262
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22BrN3O2/c1-11(2)18-8-3-4-13(7-9-18)17-14-6-5-12(16)10-15(14)19(20)21/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3
InChIKeyOYFIRHKJZUDFBR-UHFFFAOYSA-N
XLogP4.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.03
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)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(4-bromo-2-chlorophenyl)-1-propan-2-ylazepan-4-amine
CID 65074191
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-bromo-2-[(1-propan-2-ylazepan-4-yl)amino]benzonitrile
CID 107797519
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-(5-bromo-2-fluorophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43555455
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
4-(cyclopropylamino)-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047047
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine (CID 65073262) is N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine is CC(C)N1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine?
The InChIKey is OYFIRHKJZUDFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11(2)18-8-3-4-13(7-9-18)17-14-6-5-12(16)10-15(14)19(20)21/h5-6,10-11,13,17H,3-4,7-9H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine?
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine has a molecular weight of 356.26 g/mol, XLogP of 4.03, 4 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)-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).