N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine

C12H17BrN2O2 — CID 55085491

IUPACN-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-9(2)8-14-6-5-10-3-4-11(15(16)17)7-12(10)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyTYDMYBMWAYZJLI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.15
Rot. Bonds6

About N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine

N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 55085491) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
PubChem CID55085491
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-9(2)8-14-6-5-10-3-4-11(15(16)17)7-12(10)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyTYDMYBMWAYZJLI-UHFFFAOYSA-N
XLogP3.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
CID 62320212
4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
CID 62319831
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine (CID 55085491) is N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is TYDMYBMWAYZJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9(2)8-14-6-5-10-3-4-11(15(16)17)7-12(10)13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine?
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 301.18 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 55085491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).