N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine

C13H17BrN2O3 — CID 103933774

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cc(Br)ccc2[N+](=O)[O-])CCCOC1
InChIInChI=1S/C13H17BrN2O3/c1-13(5-2-6-19-9-13)15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyVODOQIIKTBQQBK-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.02
Rot. Bonds4

About N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine

N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine (PubChem CID 103933774) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
PubChem CID103933774
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cc(Br)ccc2[N+](=O)[O-])CCCOC1
InChIInChI=1S/C13H17BrN2O3/c1-13(5-2-6-19-9-13)15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyVODOQIIKTBQQBK-UHFFFAOYSA-N
XLogP3.02
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.02
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

1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
CID 103265144
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897497
2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851041
N-[(2,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113347998
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine
CID 114113972
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
1-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103859198
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine (CID 103933774) is N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine is CC1(NCc2cc(Br)ccc2[N+](=O)[O-])CCCOC1.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine?
The InChIKey is VODOQIIKTBQQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(5-2-6-19-9-13)15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine has a molecular weight of 329.19 g/mol, XLogP of 3.02, 4 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)methyl]-3-methyloxan-3-amine is sourced from PubChem (CID 103933774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).