(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine

C16H17BrN2O2 — CID 81356224

IUPAC(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
SMILESC[C@@H](NCCc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyGKYLQWDLUNSRTP-GFCCVEGCSA-N
MW349.23 g/mol
LogP4.25
Rot. Bonds6

About (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine

(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine (PubChem CID 81356224) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
PubChem CID81356224
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
SMILESC[C@@H](NCCc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyGKYLQWDLUNSRTP-GFCCVEGCSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.25
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

(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
N-[2-(2-nitrophenyl)ethyl]-1-(4-pyridin-4-ylphenyl)ethanamine
CID 167788707
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine (CID 81356224) is (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine is C[C@@H](NCCc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The InChIKey is GKYLQWDLUNSRTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)19(20)21/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine has a molecular weight of 349.23 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine is sourced from PubChem (CID 81356224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).