N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine

C11H13BrN2O3 — CID 81499823

IUPACN-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(Br)c1OCCNC1CC1
InChIInChI=1S/C11H13BrN2O3/c12-9-2-1-3-10(14(15)16)11(9)17-7-6-13-8-4-5-8/h1-3,8,13H,4-7H2
InChIKeyBXAZZBKLEMDFIJ-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine

N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine (PubChem CID 81499823) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
PubChem CID81499823
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC NameN-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(Br)c1OCCNC1CC1
InChIInChI=1S/C11H13BrN2O3/c12-9-2-1-3-10(14(15)16)11(9)17-7-6-13-8-4-5-8/h1-3,8,13H,4-7H2
InChIKeyBXAZZBKLEMDFIJ-UHFFFAOYSA-N
XLogP2.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
N-[2-(2,6-dibromophenoxy)ethyl]cyclopentanamine
CID 62599325
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
N-[2-(2,6-difluorophenoxy)ethyl]cyclopropanamine
CID 81268990
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine (CID 81499823) is N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine is O=[N+]([O-])c1cccc(Br)c1OCCNC1CC1.
What is the InChIKey of N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine?
The InChIKey is BXAZZBKLEMDFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-9-2-1-3-10(14(15)16)11(9)17-7-6-13-8-4-5-8/h1-3,8,13H,4-7H2.
What are the key properties of N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine?
N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine has a molecular weight of 301.14 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine is sourced from PubChem (CID 81499823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).