1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine

C12H15BrN2O2 — CID 113340228

IUPAC1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
SMILESCC1(CNCc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN2O2/c1-12(4-5-12)8-14-7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyYYVOYIOKUCVTTF-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.25
Rot. Bonds5

About 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine

1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine (PubChem CID 113340228) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
PubChem CID113340228
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
SMILESCC1(CNCc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15BrN2O2/c1-12(4-5-12)8-14-7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,14H,4-5,7-8H2,1H3
InChIKeyYYVOYIOKUCVTTF-UHFFFAOYSA-N
XLogP3.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.25
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-(5-bromo-2-nitrophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103859198
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(1-methylcyclobutyl)methyl]-1-(2-nitrophenyl)methanamine
CID 103735801
N-[(5-bromo-2-nitrophenyl)methyl]cyclopropanesulfonamide
CID 169221110
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182
N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952761

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine (CID 113340228) is 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine is CC1(CNCc2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine?
The InChIKey is YYVOYIOKUCVTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(4-5-12)8-14-7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,14H,4-5,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine?
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine has a molecular weight of 299.17 g/mol, XLogP of 3.25, 5 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-[(1-methylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 113340228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).