1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine

C15H14Br2N2O2 — CID 65017842

IUPAC1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
SMILESNC(Cc1cccc(Br)c1)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H14Br2N2O2/c16-12-3-1-2-10(6-12)7-13(18)8-11-4-5-14(19(20)21)9-15(11)17/h1-6,9,13H,7-8,18H2
InChIKeyXIBBZLJIMQJRTM-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.23
Rot. Bonds5

About 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine

1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine (PubChem CID 65017842) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
PubChem CID65017842
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
SMILESNC(Cc1cccc(Br)c1)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H14Br2N2O2/c16-12-3-1-2-10(6-12)7-13(18)8-11-4-5-14(19(20)21)9-15(11)17/h1-6,9,13H,7-8,18H2
InChIKeyXIBBZLJIMQJRTM-UHFFFAOYSA-N
XLogP4.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.23
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
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
1-(2-chloro-4-nitrophenyl)-3-phenylpropan-2-amine
CID 65019647
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
CID 87899109
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine (CID 65017842) is 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine is NC(Cc1cccc(Br)c1)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine?
The InChIKey is XIBBZLJIMQJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c16-12-3-1-2-10(6-12)7-13(18)8-11-4-5-14(19(20)21)9-15(11)17/h1-6,9,13H,7-8,18H2.
What are the key properties of 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine?
1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine has a molecular weight of 414.10 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine is sourced from PubChem (CID 65017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).