N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

C13H17BrN2O3 — CID 115699272

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-10(2)9-19-6-5-15-8-11-3-4-12(14)13(7-11)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3
InChIKeyZCMZQVHOHREJPU-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.04
Rot. Bonds8

About N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (PubChem CID 115699272) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
PubChem CID115699272
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3/c1-10(2)9-19-6-5-15-8-11-3-4-12(14)13(7-11)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3
InChIKeyZCMZQVHOHREJPU-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
CID 43223136
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (CID 115699272) is N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is C=C(C)COCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The InChIKey is ZCMZQVHOHREJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-10(2)9-19-6-5-15-8-11-3-4-12(14)13(7-11)16(17)18/h3-4,7,15H,1,5-6,8-9H2,2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine has a molecular weight of 329.19 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is sourced from PubChem (CID 115699272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).