(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine

C14H13BrN2O3 — CID 103588801

IUPAC(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3/c1-9(16)13-4-2-3-5-14(13)20-12-7-10(15)6-11(8-12)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyTUGCPVPNQBZMRZ-SECBINFHSA-N
MW337.17 g/mol
LogP4.17
Rot. Bonds4

About (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine

(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine (PubChem CID 103588801) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
PubChem CID103588801
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3/c1-9(16)13-4-2-3-5-14(13)20-12-7-10(15)6-11(8-12)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyTUGCPVPNQBZMRZ-SECBINFHSA-N
XLogP4.17
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.17
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-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
CID 80874041
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 103588798
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
CID 103588811
(1R)-1-[5-fluoro-2-(3-nitrophenoxy)phenyl]ethanamine
CID 63370044
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
CID 103588616
1-[2-(3,5-dimethoxyphenoxy)phenyl]ethanamine
CID 43589925
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine (CID 103588801) is (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine is C[C@@H](N)c1ccccc1Oc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The InChIKey is TUGCPVPNQBZMRZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9(16)13-4-2-3-5-14(13)20-12-7-10(15)6-11(8-12)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine has a molecular weight of 337.17 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 103588801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).