(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol

C14H15N3O3 — CID 44630405

IUPAC(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)nc1
InChIInChI=1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1
InChIKeyXQQHMEFZBTXUTC-LBPRGKRZSA-N
MW273.29 g/mol
LogP2.01
Rot. Bonds6

About (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol

(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol (PubChem CID 44630405) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol
PubChem CID44630405
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)nc1
InChIInChI=1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1
InChIKeyXQQHMEFZBTXUTC-LBPRGKRZSA-N
XLogP2.01
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol (CID 44630405) is (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol is O=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)nc1.
What is the InChIKey of (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol?
The InChIKey is XQQHMEFZBTXUTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol?
(2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol has a molecular weight of 273.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-nitro-2-pyridinyl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 44630405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).