2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol

C15H15BrN2O3 — CID 65343602

IUPAC2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(Br)cc1NC(CO)Cc1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-12-6-7-15(18(20)21)14(9-12)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2
InChIKeyGUTJBEPTXIARMD-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.37
Rot. Bonds6

About 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol

2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol (PubChem CID 65343602) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
PubChem CID65343602
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(Br)cc1NC(CO)Cc1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-12-6-7-15(18(20)21)14(9-12)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2
InChIKeyGUTJBEPTXIARMD-UHFFFAOYSA-N
XLogP3.37
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236
2-(4-bromoanilino)-3-phenylpropan-1-ol
CID 61049860
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
2-amino-5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861126
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
2-(5-bromo-2-nitroanilino)-N-ethylpropanamide
CID 65341502

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol?
The IUPAC name of 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol (CID 65343602) is 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol.
What is the SMILES notation for 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol?
The canonical SMILES for 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol is O=[N+]([O-])c1ccc(Br)cc1NC(CO)Cc1ccccc1.
What is the InChIKey of 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol?
The InChIKey is GUTJBEPTXIARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-12-6-7-15(18(20)21)14(9-12)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2.
What are the key properties of 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol?
2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol has a molecular weight of 351.20 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol is sourced from PubChem (CID 65343602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).