(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine

C16H17BrN2O2 — CID 81379184

IUPAC(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1c(CN[C@H](C)c2ccccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-11-13(6-5-9-16(11)19(20)21)10-18-12(2)14-7-3-4-8-15(14)17/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyFXSOXLPQTUWYHV-GFCCVEGCSA-N
MW349.23 g/mol
LogP4.52
Rot. Bonds5

About (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine

(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 81379184) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID81379184
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1c(CN[C@H](C)c2ccccc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-11-13(6-5-9-16(11)19(20)21)10-18-12(2)14-7-3-4-8-15(14)17/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyFXSOXLPQTUWYHV-GFCCVEGCSA-N
XLogP4.52
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.52
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

(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 61017117
1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (CID 81379184) is (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is Cc1c(CN[C@H](C)c2ccccc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is FXSOXLPQTUWYHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-13(6-5-9-16(11)19(20)21)10-18-12(2)14-7-3-4-8-15(14)17/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine has a molecular weight of 349.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 81379184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).