4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol

C15H17N3O3 — CID 133495647

IUPAC4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-15(19,12-5-3-2-4-6-12)9-10-16-14-8-7-13(11-17-14)18(20)21/h2-8,11,19H,9-10H2,1H3,(H,16,17)
InChIKeyNXSSHOMWNYLANM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.70
Rot. Bonds6

About 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol

4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol (PubChem CID 133495647) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
PubChem CID133495647
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-15(19,12-5-3-2-4-6-12)9-10-16-14-8-7-13(11-17-14)18(20)21/h2-8,11,19H,9-10H2,1H3,(H,16,17)
InChIKeyNXSSHOMWNYLANM-UHFFFAOYSA-N
XLogP2.70
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.70
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'}

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Related Compounds

4-[(5-nitropyrimidin-2-yl)amino]-2-phenylbutan-2-ol
CID 133495840
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
2-(2-chlorophenyl)-1-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133472163
3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 62059734
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 174438257
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
3-methyl-3-[(5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113258140
4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol
CID 133495668
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol (CID 133495647) is 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol is CC(O)(CCNc1ccc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol?
The InChIKey is NXSSHOMWNYLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(19,12-5-3-2-4-6-12)9-10-16-14-8-7-13(11-17-14)18(20)21/h2-8,11,19H,9-10H2,1H3,(H,16,17).
What are the key properties of 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol?
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol has a molecular weight of 287.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 133495647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).