(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine

C15H15BrN2O2 — CID 103350814

IUPAC(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m1/s1
InChIKeyCQBJTVDEQICUGV-LLVKDONJSA-N
MW335.20 g/mol
LogP4.21
Rot. Bonds5

About (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine (PubChem CID 103350814) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
PubChem CID103350814
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m1/s1
InChIKeyCQBJTVDEQICUGV-LLVKDONJSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.21
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

N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine (CID 103350814) is (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine is C[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine?
The InChIKey is CQBJTVDEQICUGV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine?
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine has a molecular weight of 335.20 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 103350814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).