4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline

C24H30Br2N2O4 — CID 161127875

IUPAC4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CC1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1CC1CCOCC1
InChIInChI=1S/C12H14BrNO3.C12H16BrNO/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9;13-11-2-1-10(12(14)8-11)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7H2;1-2,8-9H,3-7,14H2
InChIKeyULUHUAHTMJLWSH-UHFFFAOYSA-N
MW570.32 g/mol
LogP6.33
Rot. Bonds5

About 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline

4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline (PubChem CID 161127875) has the molecular formula C24H30Br2N2O4 and a molecular weight of 570.32 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
PubChem CID161127875
Molecular FormulaC24H30Br2N2O4
Molecular Weight570.32 g/mol
Exact Mass568.06
IUPAC Name4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
SMILESNc1cc(Br)ccc1CC1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1CC1CCOCC1
InChIInChI=1S/C12H14BrNO3.C12H16BrNO/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9;13-11-2-1-10(12(14)8-11)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7H2;1-2,8-9H,3-7,14H2
InChIKeyULUHUAHTMJLWSH-UHFFFAOYSA-N
XLogP6.33
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.32
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
5-bromo-2-nitroaniline;methane
CID 139511978

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline (CID 161127875) is 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline is Nc1cc(Br)ccc1CC1CCOCC1.O=[N+]([O-])c1cc(Br)ccc1CC1CCOCC1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline?
The InChIKey is ULUHUAHTMJLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3.C12H16BrNO/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9;13-11-2-1-10(12(14)8-11)7-9-3-5-15-6-4-9/h1-2,8-9H,3-7H2;1-2,8-9H,3-7,14H2.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline?
4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline has a molecular weight of 570.32 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 161127875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).