2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol

C15H17N3O3 — CID 106749289

IUPAC2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
SMILESNc1cc(NC(CO)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c16-14-9-12(6-7-15(14)18(20)21)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10,16H2
InChIKeyXDPXRJHHSQVQGV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.19
Rot. Bonds6

About 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol

2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol (PubChem CID 106749289) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
PubChem CID106749289
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
SMILESNc1cc(NC(CO)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c16-14-9-12(6-7-15(14)18(20)21)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10,16H2
InChIKeyXDPXRJHHSQVQGV-UHFFFAOYSA-N
XLogP2.19
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol?
The IUPAC name of 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol (CID 106749289) is 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol.
What is the SMILES notation for 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol?
The canonical SMILES for 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol is Nc1cc(NC(CO)Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol?
The InChIKey is XDPXRJHHSQVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-14-9-12(6-7-15(14)18(20)21)17-13(10-19)8-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10,16H2.
What are the key properties of 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol?
2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol has a molecular weight of 287.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol is sourced from PubChem (CID 106749289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).