(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine

C9H11BrN2O2 — CID 130039906

IUPAC(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-6(11)4-7-2-3-8(12(13)14)5-9(7)10/h2-3,5-6H,4,11H2,1H3/t6-/m0/s1
InChIKeyINMRIBAHFKGPNZ-LURJTMIESA-N
MW259.10 g/mol
LogP2.25
Rot. Bonds3

About (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine

(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine (PubChem CID 130039906) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
PubChem CID130039906
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
SMILESC[C@H](N)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-6(11)4-7-2-3-8(12(13)14)5-9(7)10/h2-3,5-6H,4,11H2,1H3/t6-/m0/s1
InChIKeyINMRIBAHFKGPNZ-LURJTMIESA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.25
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

(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
CID 104846331
1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
CID 65017842
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81195034
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine?
The IUPAC name of (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine (CID 130039906) is (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine?
The canonical SMILES for (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine is C[C@H](N)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine?
The InChIKey is INMRIBAHFKGPNZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-6(11)4-7-2-3-8(12(13)14)5-9(7)10/h2-3,5-6H,4,11H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine?
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine has a molecular weight of 259.10 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine is sourced from PubChem (CID 130039906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).